Natural Product: ENC000786

NPs Basic Information

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Name
Acoradiene
Molecular Formula C15H24
IUPAC Name*
(1R,4S,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene
SMILES
C[C@@H]1CC[C@H]([C@]12CCC(=CC2)C)C(=C)C
InChI
InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m1/s1
InChIKey
DVBSKQAFCDJNSL-QLFBSQMISA-N
Synonyms
Acoradiene; 24048-44-0; (1R,4S,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene; DTXSID60946894; 1,8-Dimethyl-4-(1-methylethenyl)-spiro(4,5)dec-7-ene (1R-(1alpha,4beta,5beta))-; Spiro(4,5)dec-7-ene, 1,8-dimethyl-4-(1-methylethenyl)-, (1R-(1alpha,4beta,5beta))-; 1,8-DIMETHYL-4-(PROP-1-EN-2-YL)SPIRO[4.5]DEC-7-ENE
CAS 24048-44-0
PubChem CID 90351
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Branched unsaturated hydr
          • Direct Parent: Branched unsaturated hydr

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: 5.1
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.441 MDCK Permeability: 0.00001580
Pgp-inhibitor: 0.002 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.975
30% Bioavailability (F30%): 0.951

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.106 Plasma Protein Binding (PPB): 95.19%
Volume Distribution (VD): 4.02 Fu: 4.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.847 CYP1A2-substrate: 0.208
CYP2C19-inhibitor: 0.459 CYP2C19-substrate: 0.865
CYP2C9-inhibitor: 0.21 CYP2C9-substrate: 0.419
CYP2D6-inhibitor: 0.061 CYP2D6-substrate: 0.493
CYP3A4-inhibitor: 0.752 CYP3A4-substrate: 0.268

ADMET: Excretion

Clearance (CL): 16.941 Half-life (T1/2): 0.088

ADMET: Toxicity

hERG Blockers: 0.06 Human Hepatotoxicity (H-HT): 0.432
Drug-inuced Liver Injury (DILI): 0.297 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.101 Maximum Recommended Daily Dose: 0.244
Skin Sensitization: 0.808 Carcinogencity: 0.75
Eye Corrosion: 0.934 Eye Irritation: 0.931
Respiratory Toxicity: 0.251
*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.