Natural Product: ENC000030

NPs Basic Information

Download MOL File
Name
Octanoic acid
Molecular Formula C8H16O2
IUPAC Name*
octanoic acid
SMILES
CCCCCCCC(=O)O
InChI
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKey
WWZKQHOCKIZLMA-UHFFFAOYSA-N
Synonyms
octanoic acid; caprylic acid; 124-07-2; n-octanoic acid; Octylic acid; n-caprylic acid; octoic acid; n-octylic acid; n-Octoic acid; 1-heptanecarboxylic acid; Enantic acid; Octic acid; C-8 acid; FEMA No. 2799; Kaprylsaeure; Hexacid 898; Acido octanoico; Acide octanoique; 1-octanoic acid; Acidum octanocium; Kyselina kaprylova; capryloate; C8:0; octylate; Octansaeure; NSC 5024; NSC-5024; OCTANOIC ACID (CAPRYLIC ACID); Kortacid-0899; CHEBI:28837; Emery 657; Prifac 2901; Prifac-2901; Lunac 8-95; EDENOR C 8-98-100; CH3-[CH2]6-COOH; OBL58JN025; Caprylsaeure; NSC5024; n-caprylate; n-octoate; n-octylate; Caprylic acid (NF); 68937-74-6; NCGC00090957-01; Octanoic acid (USAN); 0ctanoic acid; 1-heptanecarboxylate; DSSTox_CID_1645; CAPRYLIC ACID [NF]; DSSTox_RID_76259; DSSTox_GSID_21645; OCTANOIC ACID [USAN]; Caprylic acid (natural); Acide octanoique [French]; Acido octanoico [Spanish]; Acidum octanocium [Latin]; Kyselina kaprylova [Czech]; Octanoic acid [USAN:INN]; 287111-06-2; CAS-124-07-2; Acid C8; CCRIS 4689; HSDB 821; EINECS 204-677-5; MFCD00004429; BRN 1747180; UNII-OBL58JN025; caprylic-acid; n-octanoicacid; octanic acid; AI3-04162; acidum octanoicum; EINECS 273-085-7; Kortacid 0899; Caprylic Acid 657; n-heptanecarboxylic acid; Lunac 8-98; Heptane-1-carboxylic acid; Octanoic acid, >=98%; Octanoic acid, >=99%; bmse000502; Caprylic/Capric Acid Blend; EC 204-677-5; Octanoic acid-2-[13C]; CAPRYLIC ACID [MI]; OCTANOIC ACID [II]; SCHEMBL3933; WLN: QV7; NCIOpen2_002902; NCIOpen2_009358; Octanoic acid (USAN/INN); OCTANOIC ACID [INN]; CAPRYLIC ACID [INCI]; OCTANOIC ACID [FHFI]; OCTANOIC ACID [HSDB]; 4-02-00-00982 (Beilstein Handbook Reference); MLS002415762; Octanoic acid, >=96.0%; caprylic acid (octanoic acid); CAPRYLIC ACID [VANDF]; OCTANOIC ACID [MART.]; CHEMBL324846; GTPL4585; Octanoic acid, >=98%, FG; QSPL 011; QSPL 184; CAPRYLIC ACID [USP-RS]; OCTANOIC ACID [WHO-DD]; DTXSID3021645; Octanoic acid-1,2-[13C2]; Octanoic acid-7,8-[13C2]; HMS2270A23; Octanoic acid, analytical standard; CAPRYLIC ACID [EP IMPURITY]; STR10050; ZINC1530416; Tox21_111045; Tox21_201279; Tox21_300345; BDBM50485608; CAPRYLIC ACID [EP MONOGRAPH]; LMFA01010008; s6296; STL282742; AKOS000118802; Octanoic acid, natural, >=98%, FG; DB04519; FA(8:0); Octanoic acid, for synthesis, 99.5%; NCGC00090957-02; NCGC00090957-03; NCGC00090957-04; NCGC00090957-05; NCGC00254446-01; NCGC00258831-01; BP-27909; HY-41417; SMR001252279; CS-0016549; FT-0660765; O0027; EN300-21305; C06423; D05220; Q409564; SR-01000865607; J-005040; SR-01000865607-2; BRD-K35170555-001-07-9; Z104495238; CAPRYLIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]; Octanoic acid, certified reference material, TraceCERT(R); 43FDA9D7-2300-41E7-A373-A34F25B81553; Caprylic acid, European Pharmacopoeia (EP) Reference Standard; Caprylic acid, United States Pharmacopeia (USP) Reference Standard; Caprylic Acid (Octanoic Acid), Pharmaceutical Secondary Standard; Certified Reference Material
CAS 124-07-2
PubChem CID 379
ChEMBL ID CHEMBL324846
*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: Medium-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: 144.21 ALogp: 3.0
HBD: 1 HBA: 2
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.581

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.782 MDCK Permeability: 0.00002970
Pgp-inhibitor: 0.018 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.232
30% Bioavailability (F30%): 0.845

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.87 Plasma Protein Binding (PPB): 89.18%
Volume Distribution (VD): 0.247 Fu: 14.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.057 CYP1A2-substrate: 0.541
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.651
CYP2C9-inhibitor: 0.035 CYP2C9-substrate: 0.965
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.164
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.04

ADMET: Excretion

Clearance (CL): 3.966 Half-life (T1/2): 0.799

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.046
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.108 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.279 Carcinogencity: 0.193
Eye Corrosion: 0.982 Eye Irritation: 0.99
Respiratory Toxicity: 0.25
*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
ENC000263 0.900 D0FD0H 0.594
ENC000088 0.818 D0E4WR 0.550
ENC000315 0.778 D0Z5BC 0.537
ENC000270 0.750 D0XN8C 0.458
ENC000102 0.692 D0O1TC 0.429
ENC000454 0.688 D0UE9X 0.424
ENC000687 0.688 D0O1PH 0.409
ENC000253 0.629 D0EP8X 0.406
ENC000451 0.629 D0I4DQ 0.391
ENC000378 0.600 D0AY9Q 0.380
*Note: the compound similarity was calculated by RDKIT.