Natural Product: ENC002223

NPs Basic Information

Download MOL File
Name
Zizanene
Molecular Formula C15H24
IUPAC Name*
(1R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
SMILES
CC1=C[C@@H]2[C@H](CC1)C(=CC[C@@H]2C(C)C)C
InChI
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1
InChIKey
QMAYBMKBYCGXDH-KFWWJZLASA-N
Synonyms
Zizanene; (+)-alpha-amorphene; 20085-19-2; Amorphene; alpha-Amorphene; DTXSID601020740; Q67880158; (1R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene
CAS 20085-19-2
PubChem CID 12306046
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: 4.1
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: 0.524

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.388 MDCK Permeability: 0.00001450
Pgp-inhibitor: 0.051 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.984
30% Bioavailability (F30%): 0.923

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.219 Plasma Protein Binding (PPB): 95.62%
Volume Distribution (VD): 5.51 Fu: 3.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.876 CYP1A2-substrate: 0.434
CYP2C19-inhibitor: 0.616 CYP2C19-substrate: 0.91
CYP2C9-inhibitor: 0.73 CYP2C9-substrate: 0.254
CYP2D6-inhibitor: 0.027 CYP2D6-substrate: 0.119
CYP3A4-inhibitor: 0.464 CYP3A4-substrate: 0.396

ADMET: Excretion

Clearance (CL): 14.203 Half-life (T1/2): 0.112

ADMET: Toxicity

hERG Blockers: 0.076 Human Hepatotoxicity (H-HT): 0.289
Drug-inuced Liver Injury (DILI): 0.498 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 0.066 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.417 Carcinogencity: 0.47
Eye Corrosion: 0.746 Eye Irritation: 0.912
Respiratory Toxicity: 0.416
*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.