Natural Product: ENC001830

NPs Basic Information

Download MOL File
Name
10-epi-gamma-Eudesmol
Molecular Formula C15H26O
IUPAC Name*
2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol
SMILES
CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(C)(C)O
InChI
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1
InChIKey
WMOPMQRJLLIEJV-DOMZBBRYSA-N
Synonyms
10-epi-gamma-Eudesmol; epi-Eudesmol; 15051-81-7; 10-epi-eudesm-4-en-11-ol; 2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol; 2-((2R,4AS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-ol; 2-[(2R,4aS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol; epi-10- .gamma.-Eudesmol; SCHEMBL310948; CHEBI:62514; (-)-10-epi- .gamma.-eudesmol; ZINC15209455; AKOS032948531; (2R-trans)-1,2,3,4,4a,5,6,7-Octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol; 2-Naphthalenemethanol, 1,2,3,4,4a,5,6,7-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R-trans)-; C19893; Q27131975
CAS 15051-81-7
PubChem CID 6430754
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: Sesquiterpenoids
          • Direct Parent: Eudesmane, isoeudesmane o

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: 222.37 ALogp: 3.4
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.639

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.592 MDCK Permeability: 0.00001420
Pgp-inhibitor: 0.032 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.783
30% Bioavailability (F30%): 0.037

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.209 Plasma Protein Binding (PPB): 94.08%
Volume Distribution (VD): 1.5 Fu: 2.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.107 CYP1A2-substrate: 0.32
CYP2C19-inhibitor: 0.126 CYP2C19-substrate: 0.905
CYP2C9-inhibitor: 0.176 CYP2C9-substrate: 0.22
CYP2D6-inhibitor: 0.057 CYP2D6-substrate: 0.079
CYP3A4-inhibitor: 0.183 CYP3A4-substrate: 0.331

ADMET: Excretion

Clearance (CL): 10.989 Half-life (T1/2): 0.174

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.317
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.032 Maximum Recommended Daily Dose: 0.176
Skin Sensitization: 0.392 Carcinogencity: 0.271
Eye Corrosion: 0.861 Eye Irritation: 0.887
Respiratory Toxicity: 0.94
*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
ENC002195 0.660 D07QKN 0.415
ENC002420 0.387 D02VPX 0.268
ENC001013 0.387 D05BTM 0.263
ENC002249 0.375 D0T2PL 0.263
ENC002097 0.365 D0N1TP 0.263
ENC000511 0.358 D02ZGI 0.263
ENC004619 0.354 D0S7WX 0.235
ENC000860 0.348 D04GJN 0.233
ENC002989 0.333 D0K0EK 0.229
ENC002248 0.333 D0G3PI 0.229
*Note: the compound similarity was calculated by RDKIT.