NPs Basic Information

Name
Pestalopyrone B
Molecular Formula C20H30O5
IUPAC Name*
3-butan-2-yl-6-[(3S)-3-hydroxybutan-2-yl]-12,13-dimethyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
SMILES
CCC(C)C12C(CC3=C(O1)C(=C(OC3=O)C)C)C(CO2)C(C)[C@H](C)O
InChI
InChI=1S/C20H30O5/c1-7-10(2)20-17(16(9-23-20)11(3)13(5)21)8-15-18(25-20)12(4)14(6)24-19(15)22/h10-11,13,16-17,21H,7-9H2,1-6H3/t10?,11?,13-,16?,17?,20?/m0/s1
InChIKey
FRGOTSKELNMPGK-ZNVLEAAPSA-N
Synonyms
Pestalopyrone B
CAS NA
PubChem CID 156582701
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Furopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Furopyrans

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: 350.4 ALogp: 3.2
HBD: 1 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 65.0 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.889

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.67 MDCK Permeability: 0.00001600
Pgp-inhibitor: 0.002 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.199

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.347 Plasma Protein Binding (PPB): 91.94%
Volume Distribution (VD): 3.088 Fu: 4.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.07 CYP1A2-substrate: 0.855
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.938
CYP2C9-inhibitor: 0.126 CYP2C9-substrate: 0.232
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.641
CYP3A4-inhibitor: 0.123 CYP3A4-substrate: 0.568

ADMET: Excretion

Clearance (CL): 11.022 Half-life (T1/2): 0.077

ADMET: Toxicity

hERG Blockers: 0.062 Human Hepatotoxicity (H-HT): 0.951
Drug-inuced Liver Injury (DILI): 0.802 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.262 Maximum Recommended Daily Dose: 0.107
Skin Sensitization: 0.13 Carcinogencity: 0.463
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.78
*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.