Natural Product: ENC000588

NPs Basic Information

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Name
beta-Chamigrene
Molecular Formula C15H24
IUPAC Name*
5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene
SMILES
CC1=CCC2(CC1)C(=C)CCCC2(C)C
InChI
InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3
InChIKey
WLNGPDPILFYWKF-UHFFFAOYSA-N
Synonyms
.beta.-Chamigrene; Chamigrene; Chamigren; 3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene; Spiro[5.5]undec-2-ene, 3,7,7-trimethyl-11-methylene-, (-)-; CHEBI:61744; DB-065465; FT-0773907; 3,7,7-Trimethyl-11-methylenespiro[5.5]undeca-2-ene; 5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene; Q27131361; 3,7,7-Trimethyl-11-methylenespiro[5.5]undec-2-ene #; Spiro[5.5]undec-2-ene, 3,7,7-trimethyl-11-methylene-, (R)-
CAS NA
PubChem CID 29073
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: Chamigranes

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: 4.7
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: 0.472

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.501 MDCK Permeability: 0.00001170
Pgp-inhibitor: 0.653 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.924
30% Bioavailability (F30%): 0.473

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.236 Plasma Protein Binding (PPB): 94.16%
Volume Distribution (VD): 3.43 Fu: 5.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.566 CYP1A2-substrate: 0.636
CYP2C19-inhibitor: 0.605 CYP2C19-substrate: 0.929
CYP2C9-inhibitor: 0.411 CYP2C9-substrate: 0.894
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.683
CYP3A4-inhibitor: 0.333 CYP3A4-substrate: 0.215

ADMET: Excretion

Clearance (CL): 9.268 Half-life (T1/2): 0.058

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.554
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.1 Maximum Recommended Daily Dose: 0.101
Skin Sensitization: 0.05 Carcinogencity: 0.849
Eye Corrosion: 0.328 Eye Irritation: 0.96
Respiratory Toxicity: 0.954
*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.