Natural Product: ENC005783

NPs Basic Information

Download MOL File
Name
Pestaloporinate B
Molecular Formula C18H24O6
IUPAC Name*
(1-hydroxy-7-methoxy-2,2,9-trimethyl-12-oxo-13-oxatricyclo[7.4.1.03,14]tetradeca-5,8,10-trien-4-yl)acetate
SMILES
COC1C=C(C)CC(OC(C)=O)C2(O)C3C(=C1)C(=O)OC3C2(C)C
InChI
InChI=1S/C18H24O6/c1-9-6-11(22-5)8-12-14-15(24-16(12)20)17(3,4)18(14,21)13(7-9)23-10(2)19/h6,8,11,13-15,21H,7H2,1-5H3/b9-6-,12-8+/t11-,13+,14+,15-,18+/m1/s1
InChIKey
MYFGIKXKAIROER-UYARPLOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Lactones
        • Subclass: Gamma butyrolactones
          • Direct Parent: Gamma butyrolactones

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: 336.38 ALogp: 1.5
HBD: 1 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 82.1 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.614

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.731 MDCK Permeability: 0.00002340
Pgp-inhibitor: 0.994 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.189 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.993 Plasma Protein Binding (PPB): 71.04%
Volume Distribution (VD): 1.548 Fu: 40.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.038 CYP1A2-substrate: 0.1
CYP2C19-inhibitor: 0.055 CYP2C19-substrate: 0.811
CYP2C9-inhibitor: 0.188 CYP2C9-substrate: 0.205
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.354
CYP3A4-inhibitor: 0.523 CYP3A4-substrate: 0.46

ADMET: Excretion

Clearance (CL): 6.248 Half-life (T1/2): 0.187

ADMET: Toxicity

hERG Blockers: 0.078 Human Hepatotoxicity (H-HT): 0.939
Drug-inuced Liver Injury (DILI): 0.42 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.825 Maximum Recommended Daily Dose: 0.953
Skin Sensitization: 0.928 Carcinogencity: 0.083
Eye Corrosion: 0.003 Eye Irritation: 0.019
Respiratory Toxicity: 0.928
*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.