NPs Basic Information

Name
Stearic Acid
Molecular Formula C18H36O2
IUPAC Name*
octadecanoic acid
SMILES
CCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKey
QIQXTHQIDYTFRH-UHFFFAOYSA-N
Synonyms
stearic acid; Octadecanoic acid; 57-11-4; n-Octadecanoic acid; Stearophanic acid; Cetylacetic acid; Pearl stearic; Stearex Beads; 1-Heptadecanecarboxylic acid; Octadecansaeure; Stearinsaeure; Vanicol; Hydrofol Acid 150; Century 1240; Industrene R; Glycon DP; Glycon TP; Humko Industrene R; Dar-chem 14; Formula 300; Hydrofol 1895; Hystrene 7018; Hystrene 9718; Glycon S-80; Glycon S-90; Hydrofol acid 1655; Hydrofol acid 1855; Tegostearic 254; Tegostearic 255; Tegostearic 272; Hystrene 80; octadecoic acid; Industrene 5016; Hystrene S-97; Hystrene T-70; Emersol 120; Emersol 132; Hystrene 4516; Hystrene 5016; Groco 54; Groco 55; Groco 55L; Groco 58; Groco 59; Glycon S-70; Industrene 8718; Industrene 9018; Kam 1000; Emersol 150; FEMA No. 3035; Steric acid; C18:0; Acidum stearinicul; Barolub FTA; Caswell No. 801D; HY-Phi 1199; HY-Phi 1205; HY-Phi 1303; HY-Phi 1401; Kam 2000; Kam 3000; Oktadekansaeure; acide stearique; Century 1210; PD 185; Stearic acid 50; acide octadecanoique; NAA 173; Hydrofol Acid 150 (VAN); CCRIS 2305; Prifac 2918; HSDB 2000; Vis-Plus; Prodhygine; EPA Pesticide Chemical Code 079082; Stearic Acid Cherry; Edenor C18; Stearic acid (TN); Purified stearic acid; Dervacid 3155; CH3-[CH2]16-COOH; Loxiol G 20; Adeka sa 300; Century 1220; Century 1230; Emersol 6349; AI3-00909; Lunac S 20; Lunac S 40; Hydrofol Acid 1895; Octadecanoic acid, dimer; Bonderlube 235; MFCD00002752; NSC-25956; 4ELV7Z65AP; CHEMBL46403; CHEBI:28842; NSC25956; NSC-261168; NCGC00091596-02; DSSTox_CID_1642; DSSTox_RID_76256; DSSTox_GSID_21642; 18639-67-3; Stearic acid, pure; Stearicacid; Lunac; Stearic Acid (Powder/Beads/Flakes); CAS-57-11-4; Isostearic acid EX; NSC 25956; Haimaric MKH(R); Prisorine 3501; Prisorine 3502; Prisorine 3508; Emersol 153NF; Emersol 871; Emersol 875; Emery 875D; Emery 871; Unimac 5680; C-Lube 10; EINECS 200-313-4; Stearic acid [JAN:NF]; UNII-4ELV7Z65AP; BRN 0608585; Stearophanate; Promulsin; Stearex; Tsubaki; n-Octadecanoate; Bassinic acid; Lactaric acid; Talgic acid; Edenor htict-n; 1hmr; 1hmt; 4fnn; Kiri stearic acid; Lunac YA; n-Octadecylic acid; Palmitostearic acid; Stearic acid 70; Stearic acid, CP; Sterene 60b; Sterene 60r; EINECS 250-178-0; F 3 (lubricant); Industrene 4518; Nonsoul SK 1; Pristerene 4900; Pristerene 4904; Pristerene 4910; Pristerene 4916; Pristerene 4963; Pristerene 4981; Pristerene 9429; Pristerene 9559; Pristerine 4989; Hystrene S 97; Hystrene T 70; Edenor ST 1; Sunfat 18S; Emersol 153; Selosol 920; Sterene 460; Industrene 5016K; Stearic Acid 110; Stearic Acid 120; Stearic Acid 420; Hystrene 9718NF; Kortacid 1895; Radiacid 0427; Edenor ST 20; Lunac 30; Serfax MT 90; Stearic acid_ravikumar; Unister NAA 180; Century 1224; Edenor HT-JG 60; Lunac S 90KC; Stearic acid (8CI); Stearic acid, puriss.; Hyfac 410; Hyfac 420; Hyfac 421; Hyfac 422; Hystrene 7018 FG; Hystrene 9718NFFG; Lunac S 30; Lunac S 50; Lunac S 90; Lunac S 98; Prifac 5905; 3v2p; 875D; 1-Heptadecanecarboxylate; Industrene 7018 FG; Stearic Acid NF Powder; AFCO-Chem B 65; Stearic Acid - 65%; Stearic Acid - 70%; Stearic Acid 153 NF; Heptadecanecarboxylic acid; Stearic Acid & Glycerin; Edenor C 18/98; Octadecanoic acid (9CI); Stearic acid, >=98%; SCHEMBL659; Hystrene 9718 NF FG; bmse000485; STEARIC ACID [II]; STEARIC ACID [MI]; Stearic Acid, High Purity; Stearic acid-[13C18]; Stearic acid-2-[13C]; EC 200-313-4; Emery 400 (Salt/Mix); STEARIC ACID [DSC]; STEARIC ACID [JAN]; Stearic acid (JP15/NF); Stearic acid (JP17/NF); Stearic Acid Triple-Pressed; Triple Pressed Stearic Acid; Emersol 110 (Salt/Mix); Stearic Acid - High Purity; STEARIC ACID [FHFI]; STEARIC ACID [HSDB]; STEARIC ACID [INCI]; Stearic acid (reagent grade); STEARIC ACID [VANDF]; 4-02-00-01206 (Beilstein Handbook Reference); WLN: QV17; Agar Agar Type K-100 NF; STEARIC ACID [MART.]; Stearic Acid - Triple Pressed; STEARIC ACID [USP-RS]; STEARIC ACID [WHO-DD]; 17FA; GTPL3377; WO 2; Stearic Acid (Fragrance Grade); Stearic Acid High Purity 90%; Stearic acid-1,2-[13C2]; DTXSID8021642; UNII-X33R8U0062; Nonsoul SN 1 (*Sodium salt*); SNA-2000 (*Sodium salt*); Stearic acid, analytical standard; VLZ 200; Stearic Acid High Purity 90% V; PURIFIED STEARIC ACID [NF]; Stearic Acid Flake 132 NF Flake; Stearic acid, reagent grade, 95%; HY-B2219; STEARIC ACID [EP MONOGRAPH]; Stearic Acid 400 (Rubber Grade); ZINC4978673; Tox21_111154; Tox21_201887; Tox21_300562; BBL012224; BDBM50240485; LMFA01010018; s5733; SA 200; Stearic acid, >=95%, FCC, FG; STL163565; AKOS005716958; Tox21_111154_1; CCG-267314; DB03193; FA 1655; FA 18:0; T16-55F; X33R8U0062; NCGC00091596-01; NCGC00091596-03; NCGC00091596-04; NCGC00091596-05; NCGC00254456-01; NCGC00259436-01; 68937-76-8; E570; VS-03242; Stearic acid, puriss., >=98.5% (GC); Stearic acid, SAJ first grade, >=90.0%; BB 0268543; CS-0021598; FT-0674650; FT-0689088; G 270; S 300; S0163; EN300-19730; Stearic acid, SAJ special grade, >=95.0%; Stearic acid, Vetec(TM) reagent grade, 94%; 400JB9103-88; A 1760; C01530; D00119; EC 250-178-0; F70008; Stearic acid 50, tested according to Ph.Eur.; Vegetable Stearic Acid 7036 FG, Kosher, NF; Q209685; SR-01000944717; Melting Point Standard 69-71C, analytical standard; SR-01000944717-1; Stearic acid, Grade I, >=98.5% (capillary GC); Stearic acid, SAJ first grade, >=90.0%, powder; F0001-1489; STEARIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]; Stearic acid, certified reference material, TraceCERT(R); Z104474964; CD7993EA-AD14-452A-A907-33376CC98790; Stearic acid, European Pharmacopoeia (EP) Reference Standard; Stearic acid, United States Pharmacopeia (USP) Reference Standard; Stearic Acid, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 57-11-4
PubChem CID 5281
ChEMBL ID CHEMBL46403
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Long-chain fatty acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 284.5 ALogp: 7.4
HBD: 1 HBA: 2
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.337

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.068 MDCK Permeability: 0.00002090
Pgp-inhibitor: 0.003 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.541
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.029 Plasma Protein Binding (PPB): 99.22%
Volume Distribution (VD): 0.752 Fu: 0.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.276 CYP1A2-substrate: 0.184
CYP2C19-inhibitor: 0.272 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.123 CYP2C9-substrate: 0.991
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.044
CYP3A4-inhibitor: 0.035 CYP3A4-substrate: 0.015

ADMET: Excretion

Clearance (CL): 2.425 Half-life (T1/2): 0.476

ADMET: Toxicity

hERG Blockers: 0.074 Human Hepatotoxicity (H-HT): 0.023
Drug-inuced Liver Injury (DILI): 0.043 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.928 Carcinogencity: 0.05
Eye Corrosion: 0.976 Eye Irritation: 0.966
Respiratory Toxicity: 0.901
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000356 0.947 D07ILQ 0.721
ENC000357 0.905 D00AOJ 0.632
ENC000050 0.895 D0O1PH 0.618
ENC000466 0.842 D0Z5SM 0.542
ENC000608 0.839 D00FGR 0.535
ENC000282 0.826 D05ATI 0.465
ENC000280 0.800 D0XN8C 0.450
ENC000378 0.789 D00STJ 0.449
ENC000486 0.787 D0Z5BC 0.431
ENC000691 0.776 D0P1RL 0.422
*Note: the compound similarity was calculated by RDKIT.