Natural Product: ENC001837

NPs Basic Information

Download MOL File
Name
Carvotanacetone
Molecular Formula C10H16O
IUPAC Name*
(5S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILES
CC1=CC[C@@H](CC1=O)C(C)C
InChI
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1
InChIKey
WPGPCDVQHXOMQP-VIFPVBQESA-N
Synonyms
Carvotanacetone; 2-Cyclohexen-1-one, 2-methyl-5-(1-methylethyl)-, (S)-; (5S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one; p-Menth-6-en-2-one, (S)-(+)-; 499-71-8; (+)-Carvotanacetone; Carvotanacetone, (+)-; SCHEMBL11902533; CHEBI:171922; (A+/-)-p-menth-6-en-2-one; ZINC12153091; (5S)-2-Methyl-5alpha-isopropyl-2-cyclohexene-1-one
CAS NA
PubChem CID 6432475
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: Monoterpenoids
          • Direct Parent: Menthane monoterpenoids

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: 152.23 ALogp: 2.5
HBD: 0 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.563

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.375 MDCK Permeability: 0.00002650
Pgp-inhibitor: 0.006 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.795
30% Bioavailability (F30%): 0.496

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.978 Plasma Protein Binding (PPB): 65.02%
Volume Distribution (VD): 0.829 Fu: 45.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.373 CYP1A2-substrate: 0.419
CYP2C19-inhibitor: 0.322 CYP2C19-substrate: 0.812
CYP2C9-inhibitor: 0.169 CYP2C9-substrate: 0.438
CYP2D6-inhibitor: 0.032 CYP2D6-substrate: 0.508
CYP3A4-inhibitor: 0.072 CYP3A4-substrate: 0.321

ADMET: Excretion

Clearance (CL): 13.328 Half-life (T1/2): 0.656

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.296
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.321
Skin Sensitization: 0.951 Carcinogencity: 0.769
Eye Corrosion: 0.961 Eye Irritation: 0.988
Respiratory Toxicity: 0.735
*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
ENC000194 0.487 D06GIP 0.208
ENC001903 0.404 D0H1QY 0.208
ENC000165 0.381 D04CSZ 0.208
ENC005928 0.370 D09PJX 0.192
ENC000196 0.333 D06IXT 0.190
ENC003371 0.326 D0K7LU 0.182
ENC001823 0.321 D06XWB 0.179
ENC003093 0.309 D0A2AJ 0.179
ENC000520 0.302 D01PJR 0.179
ENC000197 0.302 D06PSS 0.177
*Note: the compound similarity was calculated by RDKIT.