Natural Product: ENC001075

NPs Basic Information

Download MOL File
Name
Drimenin
Molecular Formula C15H22O2
IUPAC Name*
(5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILES
C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C
InChI
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,15-/m0/s1
InChIKey
BQNSBENKJCLJGN-ZOWXZIJZSA-N
Synonyms
Drimenin; 2326-89-8; Drimenin [MI]; (-)-Drimenin; CHEBI:4715; Z8JC838JKO; (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one; Naphtho(1,2-C)furan-1(3H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-6,6,9a-trimethyl-, (5aS,9aS,9bR)-; Naphtho[1,2-c]furan-1(3H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-6,6,9a-trimethyl-, (5aS,9aS,9bR)-; C09399; CHEMBL457165; UNII-Z8JC838JKO; SCHEMBL7620450; DTXSID50331770; BDBM50465350; Q27106445
CAS 2326-89-8
PubChem CID 442202
ChEMBL ID CHEMBL457165
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

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: 234.33 ALogp: 3.6
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.466

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.667 MDCK Permeability: 0.00002390
Pgp-inhibitor: 0.109 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.019
30% Bioavailability (F30%): 0.686

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.142 Plasma Protein Binding (PPB): 94.63%
Volume Distribution (VD): 2.317 Fu: 4.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.204 CYP1A2-substrate: 0.523
CYP2C19-inhibitor: 0.115 CYP2C19-substrate: 0.625
CYP2C9-inhibitor: 0.341 CYP2C9-substrate: 0.808
CYP2D6-inhibitor: 0.132 CYP2D6-substrate: 0.842
CYP3A4-inhibitor: 0.055 CYP3A4-substrate: 0.225

ADMET: Excretion

Clearance (CL): 15.171 Half-life (T1/2): 0.232

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.294
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.91 Maximum Recommended Daily Dose: 0.386
Skin Sensitization: 0.508 Carcinogencity: 0.914
Eye Corrosion: 0.038 Eye Irritation: 0.45
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
ENC005461 0.655 D0G6AB 0.298
ENC003350 0.565 D0U3GL 0.271
ENC000704 0.500 D0H1QY 0.267
ENC001452 0.433 D0K0EK 0.262
ENC000956 0.406 D0Z1XD 0.256
ENC005585 0.405 D0S0NK 0.248
ENC001193 0.403 D0F1UL 0.247
ENC000926 0.394 D0B4RU 0.247
ENC005256 0.392 D07BSQ 0.247
ENC005462 0.391 D06XMU 0.247
*Note: the compound similarity was calculated by RDKIT.