Natural Product: ENC002466

NPs Basic Information

Download MOL File
Name
6-Oxocativic acid
Molecular Formula C20H32O3
IUPAC Name*
(3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILES
CC1=CC(=O)C2[C@@]([C@H]1CC[C@H](C)CC(=O)O)(CCCC2(C)C)C
InChI
InChI=1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/t13-,15-,18?,20+/m0/s1
InChIKey
JJGYRVZPUJUFTR-DRWSLCSESA-N
Synonyms
6-Oxocativic acid; MEGxp0_000174; ACon0_000172; ACon1_000274; CHEBI:182713; NCGC00180720-01; NCGC00180720-03; (3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid; NCGC00180720-03_C20H32O3_1-Naphthalenepentanoic acid, 1,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-4-oxo-, (betaS,1S,8aR)-
CAS NA
PubChem CID 23843920
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Diterpenoids
          • Direct Parent: Diterpenoids

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: 320.5 ALogp: 4.9
HBD: 1 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 54.4 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.753

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.318 MDCK Permeability: 0.00002200
Pgp-inhibitor: 0.13 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.809
30% Bioavailability (F30%): 0.044

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.368 Plasma Protein Binding (PPB): 90.36%
Volume Distribution (VD): 0.372 Fu: 6.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.228
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.804
CYP2C9-inhibitor: 0.317 CYP2C9-substrate: 0.981
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.131
CYP3A4-inhibitor: 0.049 CYP3A4-substrate: 0.118

ADMET: Excretion

Clearance (CL): 13.724 Half-life (T1/2): 0.369

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.236
Drug-inuced Liver Injury (DILI): 0.318 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.176 Maximum Recommended Daily Dose: 0.129
Skin Sensitization: 0.765 Carcinogencity: 0.147
Eye Corrosion: 0.967 Eye Irritation: 0.256
Respiratory Toxicity: 0.956
*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
ENC001350 0.377 D01CKY 0.262
ENC001193 0.365 D04GJN 0.252
ENC005922 0.363 D04ATM 0.250
ENC003774 0.353 D0M4WA 0.243
ENC005458 0.353 D0D2TN 0.241
ENC003754 0.337 D04SFH 0.240
ENC005585 0.333 D0I2SD 0.240
ENC002923 0.333 D07BSQ 0.238
ENC003214 0.323 D0F1UL 0.238
ENC004836 0.321 D06AEO 0.234
*Note: the compound similarity was calculated by RDKIT.