Natural Product: ENC001832

NPs Basic Information

Download MOL File
Name
(+)-Eremophilene
Molecular Formula C15H24
IUPAC Name*
(3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILES
C[C@@H]1CCC=C2[C@]1(C[C@H](CC2)C(=C)C)C
InChI
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m1/s1
InChIKey
QEBNYNLSCGVZOH-IPYPFGDCSA-N
Synonyms
(+)-eremophilene; (3S,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene; Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, [1S-(1.alpha.,7.alpha.,8a.alpha.)]-; 3-Isopropenyl-4a,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene #; CHEBI:137562; ZINC100779031; (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene; C21684
CAS NA
PubChem CID 6431897
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: Eremophilane, 8,9-secoere

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: 204.35 ALogp: 5.2
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.481 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0.015 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.923
30% Bioavailability (F30%): 0.139

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.227 Plasma Protein Binding (PPB): 89.23%
Volume Distribution (VD): 2.711 Fu: 9.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.633 CYP1A2-substrate: 0.695
CYP2C19-inhibitor: 0.364 CYP2C19-substrate: 0.933
CYP2C9-inhibitor: 0.253 CYP2C9-substrate: 0.647
CYP2D6-inhibitor: 0.131 CYP2D6-substrate: 0.683
CYP3A4-inhibitor: 0.769 CYP3A4-substrate: 0.383

ADMET: Excretion

Clearance (CL): 13.584 Half-life (T1/2): 0.087

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.33
Drug-inuced Liver Injury (DILI): 0.131 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.92
Skin Sensitization: 0.543 Carcinogencity: 0.864
Eye Corrosion: 0.893 Eye Irritation: 0.95
Respiratory Toxicity: 0.907
*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
ENC001924 1.000 D07BSQ 0.265
ENC001829 0.673 D04SFH 0.253
ENC001437 0.673 D0B4RU 0.250
ENC001834 0.439 D0Z1XD 0.244
ENC005064 0.435 D0I2SD 0.239
ENC005063 0.435 D0G8BV 0.235
ENC000786 0.414 D0F1UL 0.235
ENC002392 0.414 D06XMU 0.235
ENC000332 0.414 D0K0EK 0.235
ENC002073 0.414 D02CJX 0.234
*Note: the compound similarity was calculated by RDKIT.