Natural Product: ENC001184

NPs Basic Information

Download MOL File
Name
4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene
Molecular Formula C10H16
IUPAC Name*
4,7,7-trimethylbicyclo[4.1.0]hept-2-ene
SMILES
CC1CC2C(C2(C)C)C=C1
InChI
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3
InChIKey
LGNSZMLHOYDATP-UHFFFAOYSA-N
Synonyms
4-Carene; 4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene; 29050-33-7; (+)-4-Carene; UNII-PGD00V83F3; (-)-4,7,7-Trimethylbicyclo(4.1.0)hept-2-ene; PGD00V83F3; Bicyclo(4.1.0)hept-2-ene, 4,7,7-trimethyl-, (-)-; CHEBI:89934; DTXSID80871119; DB-009809; DB-071478; DB-071479; FT-0692431; FT-0740960; 4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene #; EN300-188036; Q27162117
CAS 29050-33-7
PubChem CID 530422
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: Monoterpenoids
          • Direct Parent: Bicyclic monoterpenoids

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: 136.23 ALogp: 3.3
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.446

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.362 MDCK Permeability: 0.00002530
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.049

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.899 Plasma Protein Binding (PPB): 90.96%
Volume Distribution (VD): 2.11 Fu: 12.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.524 CYP1A2-substrate: 0.706
CYP2C19-inhibitor: 0.21 CYP2C19-substrate: 0.894
CYP2C9-inhibitor: 0.365 CYP2C9-substrate: 0.684
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.769
CYP3A4-inhibitor: 0.191 CYP3A4-substrate: 0.365

ADMET: Excretion

Clearance (CL): 14.458 Half-life (T1/2): 0.146

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.011
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.068 Maximum Recommended Daily Dose: 0.04
Skin Sensitization: 0.045 Carcinogencity: 0.039
Eye Corrosion: 0.926 Eye Irritation: 0.958
Respiratory Toxicity: 0.279
*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
ENC001145 0.286 D0V8HA 0.204
ENC000574 0.286 D04CSZ 0.191
ENC000153 0.286 D05VQI 0.188
ENC002652 0.283 D0K7LU 0.188
ENC001166 0.280 D0F1UL 0.182
ENC001898 0.273 D0P0HT 0.179
ENC002228 0.267 D0D2TN 0.176
ENC000790 0.267 D08PIQ 0.176
ENC001834 0.259 D0CZ1Q 0.176
ENC001321 0.259 D0I5DS 0.176
*Note: the compound similarity was calculated by RDKIT.