Natural Product: ENC001829

NPs Basic Information

Download MOL File
Name
4,5-di-epi-Aristolochene
Molecular Formula C15H24
IUPAC Name*
(4S,4aR)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILES
C[C@H]1CCCC2=CCC(C[C@]12C)C(=C)C
InChI
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13?,15+/m0/s1
InChIKey
YONHOSLUBQJXPR-RMTCENKZSA-N
Synonyms
4,5-di-epi-Aristolochene; (1R,10S)-1,10-Dimethyl-3-isopropenylbicyclo[4.4.0]deca-5-ene
CAS NA
PubChem CID 6429376
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: Eremophilane, 8,9-secoere

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: 5.2
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: -4.431 MDCK Permeability: 0.00001180
Pgp-inhibitor: 0.523 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.829
30% Bioavailability (F30%): 0.283

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.85 Plasma Protein Binding (PPB): 90.25%
Volume Distribution (VD): 2.715 Fu: 5.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.515 CYP1A2-substrate: 0.738
CYP2C19-inhibitor: 0.284 CYP2C19-substrate: 0.894
CYP2C9-inhibitor: 0.232 CYP2C9-substrate: 0.715
CYP2D6-inhibitor: 0.287 CYP2D6-substrate: 0.911
CYP3A4-inhibitor: 0.672 CYP3A4-substrate: 0.271

ADMET: Excretion

Clearance (CL): 8.108 Half-life (T1/2): 0.089

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.402
Drug-inuced Liver Injury (DILI): 0.052 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.012 Maximum Recommended Daily Dose: 0.658
Skin Sensitization: 0.488 Carcinogencity: 0.821
Eye Corrosion: 0.516 Eye Irritation: 0.935
Respiratory Toxicity: 0.768
*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.