Natural Product: ENC002276

NPs Basic Information

Download MOL File
Name
Methyl perillate
Molecular Formula C11H16O2
IUPAC Name*
methyl (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILES
CC(=C)[C@H]1CCC(=CC1)C(=O)OC
InChI
InChI=1S/C11H16O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h6,9H,1,4-5,7H2,2-3H3/t9-/m1/s1
InChIKey
JMMLJZJUVKEVCK-SECBINFHSA-N
Synonyms
Methyl perillate; 26460-67-3; methyl (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate; SCHEMBL8280195; DTXSID70556781; ZINC4976264; NSC-667675; J-016434; Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CAS 26460-67-3
PubChem CID 14159029
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: Monoterpenoids
          • Direct Parent: Menthane monoterpenoids

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: 180.24 ALogp: 3.0
HBD: 0 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.481

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.321 MDCK Permeability: 0.00002980
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.084

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.986 Plasma Protein Binding (PPB): 28.88%
Volume Distribution (VD): 1.055 Fu: 68.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.509 CYP1A2-substrate: 0.895
CYP2C19-inhibitor: 0.304 CYP2C19-substrate: 0.836
CYP2C9-inhibitor: 0.035 CYP2C9-substrate: 0.188
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.831
CYP3A4-inhibitor: 0.309 CYP3A4-substrate: 0.285

ADMET: Excretion

Clearance (CL): 11.452 Half-life (T1/2): 0.456

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.127
Drug-inuced Liver Injury (DILI): 0.183 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.297 Maximum Recommended Daily Dose: 0.198
Skin Sensitization: 0.17 Carcinogencity: 0.3
Eye Corrosion: 0.419 Eye Irritation: 0.639
Respiratory Toxicity: 0.913
*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.