Natural Product: ENC001738

NPs Basic Information

Download MOL File
Name
2-Methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)-2-butene-1-ol
Molecular Formula C14H24O
IUPAC Name*
(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
SMILES
CC1=C(C(CCC1)(C)C)C/C=C(\C)/CO
InChI
InChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,15H,5-6,8-10H2,1-4H3/b11-7+
InChIKey
WQRBKVJYXWPIHN-YRNVUSSQSA-N
Synonyms
2-Methyl-4-(2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-ol; SCHEMBL9267378; SCHEMBL9267380; 2-Methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)-2-butene-1-ol; (2E)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butenol; (E)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butenol; (2E)-2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-ol #
CAS NA
PubChem CID 5369482
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: Monocyclic 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: 208.34 ALogp: 3.5
HBD: 1 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.677

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.487 MDCK Permeability: 0.00001890
Pgp-inhibitor: 0.248 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.732
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.958 Plasma Protein Binding (PPB): 93.61%
Volume Distribution (VD): 3.111 Fu: 3.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.408 CYP1A2-substrate: 0.438
CYP2C19-inhibitor: 0.203 CYP2C19-substrate: 0.609
CYP2C9-inhibitor: 0.092 CYP2C9-substrate: 0.667
CYP2D6-inhibitor: 0.206 CYP2D6-substrate: 0.474
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.212

ADMET: Excretion

Clearance (CL): 9.12 Half-life (T1/2): 0.509

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.03
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.098
Skin Sensitization: 0.867 Carcinogencity: 0.036
Eye Corrosion: 0.937 Eye Irritation: 0.981
Respiratory Toxicity: 0.163
*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
ENC001425 0.453 D0S7WX 0.406
ENC000328 0.438 D02DGU 0.338
ENC002414 0.318 D00DKK 0.338
ENC003075 0.313 D0G3PI 0.338
ENC002339 0.313 D0W6DG 0.225
ENC005114 0.300 D03VFL 0.204
ENC001830 0.297 D04GJN 0.200
ENC005830 0.292 D0K5WS 0.192
ENC002921 0.288 D0MY8N 0.190
ENC002922 0.275 D0H1QY 0.190
*Note: the compound similarity was calculated by RDKIT.