Natural Product: ENC005332

NPs Basic Information

Download MOL File
Name
Pestalactone B
Molecular Formula C13H14O7
IUPAC Name*
6,8,12-trihydroxy-12-(hydroxymethyl)-7-methyl-3,11-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
SMILES
Cc1c(O)c2c3c(c1O)C(=O)OCC3C(O)(CO)OC2
InChI
InChI=1S/C13H14O7/c1-5-10(15)6-2-20-13(18,4-14)7-3-19-12(17)9(8(6)7)11(5)16/h7,14-16,18H,2-4H2,1H3/t7-,13+/m0/s1
InChIKey
GGUWVZHMNSGLHN-WPPNPWJKSA-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: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Hydroxybenzoic acid deriv

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: 282.25 ALogp: -0.1
HBD: 4 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 116.5 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.547

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.462 MDCK Permeability: 0.00000557
Pgp-inhibitor: 0.002 Pgp-substrate: 0.298
Human Intestinal Absorption (HIA): 0.745 20% Bioavailability (F20%): 0.846
30% Bioavailability (F30%): 0.826

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.314 Plasma Protein Binding (PPB): 88.97%
Volume Distribution (VD): 1.123 Fu: 9.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.098 CYP1A2-substrate: 0.305
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.186
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.233
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.174
CYP3A4-inhibitor: 0.035 CYP3A4-substrate: 0.14

ADMET: Excretion

Clearance (CL): 12.883 Half-life (T1/2): 0.865

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.098
Drug-inuced Liver Injury (DILI): 0.668 AMES Toxicity: 0.742
Rat Oral Acute Toxicity: 0.045 Maximum Recommended Daily Dose: 0.008
Skin Sensitization: 0.884 Carcinogencity: 0.149
Eye Corrosion: 0.003 Eye Irritation: 0.241
Respiratory Toxicity: 0.09
*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.