Natural Product: ENC005763

NPs Basic Information

Download MOL File
Name
penicillol B
Molecular Formula C15H16O6
IUPAC Name*
8-hydroxy-6-methoxy-6'-methylspiro[4H-isochromene-3,2'-oxane]-1,4'-dione
SMILES
COc1cc(O)c2c(c1)CC1(CC(=O)CC(C)O1)OC2=O
InChI
InChI=1S/C15H16O6/c1-8-3-10(16)7-15(20-8)6-9-4-11(19-2)5-12(17)13(9)14(18)21-15/h4-5,8,17H,3,6-7H2,1-2H3/t8-,15-/m0/s1
InChIKey
YJZRXAXZEZDGEJ-AYVTZFPOSA-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: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

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: 292.29 ALogp: 1.6
HBD: 1 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 82.1 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.798

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.592 MDCK Permeability: 0.00002020
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.058
30% Bioavailability (F30%): 0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.163 Plasma Protein Binding (PPB): 75.76%
Volume Distribution (VD): 0.736 Fu: 10.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.39 CYP1A2-substrate: 0.625
CYP2C19-inhibitor: 0.218 CYP2C19-substrate: 0.785
CYP2C9-inhibitor: 0.192 CYP2C9-substrate: 0.778
CYP2D6-inhibitor: 0.047 CYP2D6-substrate: 0.669
CYP3A4-inhibitor: 0.531 CYP3A4-substrate: 0.323

ADMET: Excretion

Clearance (CL): 15.453 Half-life (T1/2): 0.735

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.361
Drug-inuced Liver Injury (DILI): 0.911 AMES Toxicity: 0.208
Rat Oral Acute Toxicity: 0.061 Maximum Recommended Daily Dose: 0.124
Skin Sensitization: 0.13 Carcinogencity: 0.028
Eye Corrosion: 0.004 Eye Irritation: 0.096
Respiratory Toxicity: 0.291
*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.