Natural Product: ENC001316

NPs Basic Information

Download MOL File
Name
gamma-Himachalene
Molecular Formula C15H24
IUPAC Name*
2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene
SMILES
CC1=CC2C(CC1)C(=CCCC2(C)C)C
InChI
InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3
InChIKey
PUWNTRHCKNHSAT-UHFFFAOYSA-N
Synonyms
gamma-himachalene; 3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene; 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene; himachal-4,10-diene; g-Himachalene; 2,7-Himachaladiene; CHEBI:49224; LMPR0103480007; FT-0700853; Q27121544
CAS 53111-25-4
PubChem CID 577062
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: Himachalane and lippifoli

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: 4.2
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: -4.445 MDCK Permeability: 0.00001130
Pgp-inhibitor: 0.213 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.937
30% Bioavailability (F30%): 0.873

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.244 Plasma Protein Binding (PPB): 96.82%
Volume Distribution (VD): 6.174 Fu: 2.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.408 CYP1A2-substrate: 0.625
CYP2C19-inhibitor: 0.42 CYP2C19-substrate: 0.923
CYP2C9-inhibitor: 0.458 CYP2C9-substrate: 0.935
CYP2D6-inhibitor: 0.032 CYP2D6-substrate: 0.728
CYP3A4-inhibitor: 0.272 CYP3A4-substrate: 0.278

ADMET: Excretion

Clearance (CL): 9.19 Half-life (T1/2): 0.04

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.548
Drug-inuced Liver Injury (DILI): 0.129 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.097 Maximum Recommended Daily Dose: 0.203
Skin Sensitization: 0.099 Carcinogencity: 0.139
Eye Corrosion: 0.017 Eye Irritation: 0.492
Respiratory Toxicity: 0.177
*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.