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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.