Natural Product: ENC001183

NPs Basic Information

Download MOL File
Name
Aristolene
Molecular Formula C15H24
IUPAC Name*
1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
SMILES
CC1CCCC2=CCC3C(C12C)C3(C)C
InChI
InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h8,10,12-13H,5-7,9H2,1-4H3
InChIKey
FOBXOZMHEKILEY-UHFFFAOYSA-N
Synonyms
Aristolene; (-)-Aristolene; Aristol-9-ene; 1,1,7,7a-tetramethyl-1H,1aH,2H,4H,5H,6H,7H,7aH,7bH-cyclopropa[a]naphthalene; Aristolen; 9-Aristolene; Aristol-9-ene #; (-)-9-Aristolene; CHEBI:167397; 1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene; Q67879695
CAS 6831-16-9
PubChem CID 530421
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: Aristolane sesquiterpenoi

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: 4.7
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: 0.491

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.492 MDCK Permeability: 0.00001260
Pgp-inhibitor: 0.081 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.064
30% Bioavailability (F30%): 0.184

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.743 Plasma Protein Binding (PPB): 94.28%
Volume Distribution (VD): 2.784 Fu: 5.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.291 CYP1A2-substrate: 0.594
CYP2C19-inhibitor: 0.439 CYP2C19-substrate: 0.921
CYP2C9-inhibitor: 0.393 CYP2C9-substrate: 0.759
CYP2D6-inhibitor: 0.06 CYP2D6-substrate: 0.75
CYP3A4-inhibitor: 0.318 CYP3A4-substrate: 0.339

ADMET: Excretion

Clearance (CL): 14.487 Half-life (T1/2): 0.042

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.157
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.093 Maximum Recommended Daily Dose: 0.514
Skin Sensitization: 0.051 Carcinogencity: 0.119
Eye Corrosion: 0.061 Eye Irritation: 0.364
Respiratory Toxicity: 0.916
*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
ENC001834 0.673 D0K0EK 0.282
ENC000949 0.585 D0D2TN 0.267
ENC001829 0.439 D0B4RU 0.265
ENC001437 0.439 D0Z1XD 0.259
ENC001078 0.403 D0V8HA 0.259
ENC001831 0.367 D0H1QY 0.250
ENC000965 0.355 D0L2LS 0.247
ENC003074 0.355 D0I5DS 0.239
ENC001321 0.344 D04SFH 0.239
ENC003215 0.344 D0I2SD 0.239
*Note: the compound similarity was calculated by RDKIT.