Natural Product: ENC001100

NPs Basic Information

Download MOL File
Name
Oleic Acid
Molecular Formula C18H34O2
IUPAC Name*
(Z)-octadec-9-enoic acid
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
InChIKey
ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Synonyms
oleic acid; 112-80-1; cis-9-Octadecenoic acid; oleate; (Z)-Octadec-9-enoic acid; Elaidoic acid; cis-Oleic acid; Wecoline OO; Vopcolene 27; Glycon wo; Pamolyn 100; Glycon RO; Metaupon; Oelsauere; Groco 5l; Groco 2; Groco 4; Groco 6; Tego-oleic 130; Emersol 211; 9Z-Octadecenoic acid; cis-Octadec-9-enoic acid; Industrene 105; Industrene 205; Industrene 206; Pamolyn; Z-9-Octadecenoic acid; 9-Octadecenoic acid (Z)-; Oleinic acid; Emersol 210; Emersol 213; 9-Octadecenoic acid (9Z)-; L'Acide oleique; Emersol 6321; Extraolein 90; Oleine 7503; 9-Octadecenoic acid, (Z)-; Emersol 205; Emersol 233LL; Hy-phi 1055; Hy-phi 1088; Hy-phi 2066; Hy-phi 2088; Hy-phi 2102; Elaic acid; Priolene 6906; 9-octadecenoic acid; White oleic acid; Wochem no. 320; (9Z)-octadec-9-enoic acid; Emersol 220 white oleic acid; FEMA No. 2815; Extra Oleic 80R; Extra Oleic 90; Extra Oleic 99; Extra Olein 80; Extra Olein 90R; Lunac O-CA; Lunac O-LL; Lunac O-P; Priolene 6907; Priolene 6928; Priolene 6930; Priolene 6933; Elainic acid; Emersol 6313NF; cis-Oleate; delta9-cis-Oleic acid; (9Z)-Octadecenoic acid; FEMA Number 2815; Emersol 221 low titer white oleic acid; K 52; Oelsaeure; Osteum; 9-cis-Octadecenoic acid; HSDB 1240; D 100; (9Z)-9-Octadecenoic acid; Oleic acid [NF]; 9-octadecylenic acid; Emersol 233; OLEICACID; 18:1Delta9cis; Priolene 6936; CHEBI:16196; NSC-9856; 9,10-Octadecenoic acid; C18:1n-9; .delta.9-cis-Oleic acid; 9-(Z)-octadecenoic acid; (Z)-9-Octadecanoic acid; 9-Octadecenoic acid, cis-; cis-.delta.9-Octadecenoate; 2UMI9U37CP; CHEMBL8659; cis-.delta.9-Octadecenoic acid; cis-Delta(9)-octadecenoic acid; NSC9856; Oleic acid (NF); MFCD00064242; C18:1 n-9; FA 18:1; Octadec-9-enoic acid; NCGC00091119-02; 18:1 n-9; C18:1; cis-9-octadecenoate; (9Z)- Octadecenoic acid; DSSTox_CID_5809; 18:1(n-9); Oleic acid, pure; DSSTox_RID_77930; DSSTox_GSID_25809; Oleic acid (natural); Caswell No. 619; Wecoline OO (VAN); Acide oleique [French]; Acide oleique; cis-delta9-octadecenoic acid; l'Acide oleique [French]; CAS-112-80-1; SMR000326739; CCRIS 682; NAA 35; Sulfurized oleic acid; Sulphurized oleic acid; Oleic acid, sulfurized; cis-delta(sup 9)-Octadecenoic acid; NSC 9856; EINECS 204-007-1; UNII-2UMI9U37CP; EPA Pesticide Chemical Code 031702; BRN 1726542; Distoline; Oleinate; oleaic acid; Rapinic acid; AI3-01291; 1gni; 1hms; 1vyf; 2lkk; Oleic acid Liquid; Lunac OA; Edenor ATiO5; Edenor FTiO5; Industrene 104; Z-9-Octadecenoate; EINECS 270-164-8; Oleic acid, p.a.; Emersol 213NF; Emersol 214NF; Pamolyn 125; Priolene 6900; 9,10-Octadecenoate; 9-Octadecenoic acid (Z)-, sulfurized; Oleic acid (8CI); oleic acid extra pure; cis-Octadec-9-enoate; Pamolyn 100 FG; Pamolyn 100 FGK; 9-(Z)-octadecenoate; Emersol 7021; 9-Octadecenoic acid (9Z)-, sulfurized; (Z)-9-Octadecanoate; Emersol 6313 NF; Emersol 6333 NF; Oleic acid-9,10-t; (9Z)-9-Octadecenoate; z-octadeca-9-enoic acid; OLEIC ACID [II]; OLEIC ACID [MI]; OLEIC ACID [FCC]; Epitope ID:187036; OLEIC ACID [FHFI]; OLEIC ACID [HSDB]; OLEIC ACID [INCI]; Oleic acid, natural, FCC; Emersol 220 White Oleate; OLEIC ACID [VANDF]; Oleic acid, technical grade; SCHEMBL1138; Delta9-cis-Octadecenoic acid; OLEIC ACID [MART.]; WLN: QV8U9-C; OLEIC ACID [USP-RS]; OLEIC ACID [WHO-DD]; 4-02-00-01641 (Beilstein Handbook Reference); 99148-48-8; MLS001056779; MLS002153498; MLS002454427; 9-octadecenoic acid, (9Z)-; (9Z)-9-Octadecenoic acid #; GTPL1054; Oleic acid, analytical standard; DTXSID1025809; Oleic acid, >=93% (GC); Oleic acid, >=99% (GC); REGID_for_CID_445639; 1g74; OLEIC ACID [EP MONOGRAPH]; HMS2234O13; HMS3649H21; HMS3885H18; Oleic acid, technical grade, 90%; HY-N1446; ZINC6845860; ENDOCINE COMPONENT OLEIC ACID; Tox21_111086; Tox21_201967; Tox21_303324; BDBM50150484; cis-9-Octadecenoic acid;Elainic acid; HSCI1_000362; LMFA01030002; s4707; 9-Octadecenoic acid (9Z)- (9CI); cis-9-Octadecenoic-9,10-3H2 acid; Emersol 221 Low Titer White Oleate; AKOS017343225; cis-.delta.(sup 9)-Octadecenoic acid; AT13415; CCG-267270; 9-Octadecenoic-9,10-t2 acid, (Z)-; NCGC00091119-01; NCGC00091119-03; NCGC00257233-01; NCGC00259516-01; 68412-07-7; AC-33767; AS-16066; BP-24023; FA(18:1(9Z)); Oleic acid, SAJ first grade, >=70.0%; Oleic acid, Selectophore(TM), >=99.0%; CS-0016886; O0011; O0180; C00712; D02315; EN300-306800; Oleic acid, from suet, natural, >=60% (GC); AB00641912_08; 9-Octadecenoic-9,10-t2 acid, (9Z)- (9CI); A894525; Oleic acid, suitable for cell culture, BioReagent; Q207688; SR-01000780573; OLEIC ACID (CONSTITUENT OF SPIRULINA) [DSC]; SR-01000780573-6; 9-Octadecenoic acid(Z)-,oxidized,sulfonated,sodium salts; F0001-0262; OLEIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]; Oleic acid, certified reference material, TraceCERT(R); Z2412194967; Oleic acid, European Pharmacopoeia (EP) Reference Standard; 459CE4C0-C836-4249-8E2D-69874B714E9C; Oleic acid, United States Pharmacopeia (USP) Reference Standard; Oleic acid, meets analytical specification of Ph, Eur., 65.0-88.0% (GC); Oleic Acid, Pharmaceutical Secondary Standard; Certified Reference Material; Oleic Acid-Water Soluble, powder, BioReagent, suitable for cell culture; Ole
CAS 112-80-1
PubChem CID 445639
ChEMBL ID CHEMBL8659
*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: 282.5 ALogp: 6.5
HBD: 1 HBA: 2
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.289

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.043 MDCK Permeability: 0.00003570
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.035 20% Bioavailability (F20%): 0.98
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 99.08%
Volume Distribution (VD): 0.718 Fu: 0.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.269 CYP1A2-substrate: 0.206
CYP2C19-inhibitor: 0.204 CYP2C19-substrate: 0.096
CYP2C9-inhibitor: 0.202 CYP2C9-substrate: 0.991
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.209
CYP3A4-inhibitor: 0.054 CYP3A4-substrate: 0.022

ADMET: Excretion

Clearance (CL): 2.63 Half-life (T1/2): 0.811

ADMET: Toxicity

hERG Blockers: 0.06 Human Hepatotoxicity (H-HT): 0.05
Drug-inuced Liver Injury (DILI): 0.017 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.939 Carcinogencity: 0.095
Eye Corrosion: 0.933 Eye Irritation: 0.967
Respiratory Toxicity: 0.849
*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
ENC001555 1.000 D0O1PH 0.864
ENC001775 0.932 D0O1TC 0.644
ENC001593 0.905 D0UE9X 0.562
ENC001099 0.895 D07ILQ 0.539
ENC001699 0.839 D0Z5BC 0.500
ENC001602 0.839 D0OR6A 0.468
ENC001553 0.826 D0Z5SM 0.461
ENC001688 0.800 D09SRR 0.451
ENC001670 0.765 D0XN8C 0.450
ENC001554 0.759 D05ATI 0.444
*Note: the compound similarity was calculated by RDKIT.