Natural Product: ENC002143

NPs Basic Information

Download MOL File
Name
(+)-Thujopsene
Molecular Formula C15H24
IUPAC Name*
(1aR,4aR,8aR)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene
SMILES
CC1=CC[C@]2(CCCC([C@@]23[C@@H]1C3)(C)C)C
InChI
InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1
InChIKey
WXQGPFZDVCRBME-BPLDGKMQSA-N
Synonyms
(+)-thujopsene; cis-Thujopsene; 470-40-6; (1aR,4aR,8aR)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene; (-)-Thujopsen; CHEBI:61737; DTXSID50881245; ZINC62234905; C20724; Q27131354; (1aR,4aR,81R)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene
CAS 470-40-6
PubChem CID 11401461
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: Sesquiterpenoids

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: 4.8
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 15 QED Weighted: 0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.535 MDCK Permeability: 0.00001130
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.867
30% Bioavailability (F30%): 0.771

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.165 Plasma Protein Binding (PPB): 97.03%
Volume Distribution (VD): 2.353 Fu: 3.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.353 CYP1A2-substrate: 0.734
CYP2C19-inhibitor: 0.575 CYP2C19-substrate: 0.917
CYP2C9-inhibitor: 0.474 CYP2C9-substrate: 0.816
CYP2D6-inhibitor: 0.095 CYP2D6-substrate: 0.874
CYP3A4-inhibitor: 0.532 CYP3A4-substrate: 0.248

ADMET: Excretion

Clearance (CL): 7.986 Half-life (T1/2): 0.13

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.089
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.051 Maximum Recommended Daily Dose: 0.045
Skin Sensitization: 0.849 Carcinogencity: 0.109
Eye Corrosion: 0.977 Eye Irritation: 0.936
Respiratory Toxicity: 0.502
*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
ENC001080 1.000 D0H1QY 0.250
ENC002262 0.500 D0L2LS 0.233
ENC003100 0.474 D0A2AJ 0.230
ENC001322 0.424 D0Z1XD 0.229
ENC002074 0.393 D04GJN 0.225
ENC001831 0.390 D01CKY 0.222
ENC002112 0.390 D01JEU 0.222
ENC003051 0.367 D0V8HA 0.217
ENC000588 0.367 D0U3GL 0.214
ENC001077 0.355 D0I2SD 0.211
*Note: the compound similarity was calculated by RDKIT.