Natural Product: ENC002262

NPs Basic Information

Download MOL File
Name
Cyclopropa[d]naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)-
Molecular Formula C15H24O
IUPAC Name*
(1aS,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-3-one
SMILES
C[C@H]1[C@@H]2C[C@]23[C@@](CCCC3(C)C)(CC1=O)C
InChI
InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChIKey
LFWRAJWJODKLTN-GVARAGBVSA-N
Synonyms
3-Thujopsanone; 25966-79-4; Cyclopropa[d]naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)-; Cyclopropa(d)naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)-; (-)-Thujopsanone; EINECS 247-381-1; SCHEMBL20024360; DTXSID70885321; Q67879579; (1aS,8aS)-Octahydro-2alpha,4abeta,8,8-tetramethylcyclopropa[d]naphthalen-3(1H)-one; (1AS-(1aalpha,2alpha,4abeta,8aR*))-octahydro-2,4a,8,8-tetramethylcyclopropa(d)naphthalen-3(1H)-one
CAS 25966-79-4
PubChem CID 13893399
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: 220.35 ALogp: 4.2
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.745 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0.035 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.177
30% Bioavailability (F30%): 0.849

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.842 Plasma Protein Binding (PPB): 79.60%
Volume Distribution (VD): 1.085 Fu: 29.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.151 CYP1A2-substrate: 0.693
CYP2C19-inhibitor: 0.281 CYP2C19-substrate: 0.931
CYP2C9-inhibitor: 0.273 CYP2C9-substrate: 0.228
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.218
CYP3A4-inhibitor: 0.773 CYP3A4-substrate: 0.61

ADMET: Excretion

Clearance (CL): 17.058 Half-life (T1/2): 0.12

ADMET: Toxicity

hERG Blockers: 0.057 Human Hepatotoxicity (H-HT): 0.451
Drug-inuced Liver Injury (DILI): 0.079 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.953 Maximum Recommended Daily Dose: 0.373
Skin Sensitization: 0.318 Carcinogencity: 0.955
Eye Corrosion: 0.651 Eye Irritation: 0.513
Respiratory Toxicity: 0.966
*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 0.500 D0H1QY 0.286
ENC002143 0.500 D0L2LS 0.271
ENC003100 0.458 D0Z1XD 0.268
ENC001322 0.433 D0U3GL 0.268
ENC003051 0.424 D0Q6NZ 0.267
ENC003477 0.410 D0I2SD 0.261
ENC003049 0.381 D09NNA 0.250
ENC001810 0.381 D04SFH 0.247
ENC001193 0.361 D04GJN 0.247
ENC001452 0.353 D0IX6I 0.239
*Note: the compound similarity was calculated by RDKIT.