Natural Product: ENC001663

NPs Basic Information

Download MOL File
Name
Humulen-(v1)
Molecular Formula C15H24
IUPAC Name*
(3Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-ene
SMILES
C/C/1=C/CC2C(CC2(C)C)C(=C)CCC1
InChI
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h8,13-14H,2,5-7,9-10H2,1,3-4H3/b11-8-
InChIKey
NSMRKFBAPAOVQL-FLIBITNWSA-N
Synonyms
Humulen-(v1); CHEBI:88638; (3Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-ene; Q27160524; 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-ene #; 1R,3Z,9s-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-ene; (1R),(3Z),(9S)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-ene
CAS NA
PubChem CID 5362885
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: 4.4
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.478

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.544 MDCK Permeability: 0.00001680
Pgp-inhibitor: 0.031 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.877
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.935 Plasma Protein Binding (PPB): 93.18%
Volume Distribution (VD): 2.263 Fu: 3.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.326 CYP1A2-substrate: 0.767
CYP2C19-inhibitor: 0.347 CYP2C19-substrate: 0.871
CYP2C9-inhibitor: 0.253 CYP2C9-substrate: 0.833
CYP2D6-inhibitor: 0.064 CYP2D6-substrate: 0.905
CYP3A4-inhibitor: 0.103 CYP3A4-substrate: 0.305

ADMET: Excretion

Clearance (CL): 8.165 Half-life (T1/2): 0.166

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.17
Drug-inuced Liver Injury (DILI): 0.087 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.359
Skin Sensitization: 0.355 Carcinogencity: 0.079
Eye Corrosion: 0.06 Eye Irritation: 0.89
Respiratory Toxicity: 0.085
*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
ENC001826 0.673 D0K0EK 0.235
ENC001630 0.673 D0L2LS 0.233
ENC001565 0.673 D06CGB 0.233
ENC001563 0.673 D0A2AJ 0.230
ENC002199 0.519 D0D2VS 0.229
ENC001739 0.491 D0Z1XD 0.229
ENC001469 0.441 D0F2AK 0.227
ENC001297 0.397 D04ATM 0.222
ENC000588 0.390 D07BSQ 0.221
ENC000574 0.388 D0G8BV 0.221
*Note: the compound similarity was calculated by RDKIT.