Natural Product: ENC003115

NPs Basic Information

Download MOL File
Name
Penicilliumolide B
Molecular Formula C16H14O7
IUPAC Name*
(1S)-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione
SMILES
C[C@@]1(C=C(C(=O)C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC)O
InChI
InChI=1S/C16H14O7/c1-16(20)6-10(22-3)13(18)14-12(16)8-4-7(21-2)5-9(17)11(8)15(19)23-14/h4-6,17,20H,1-3H3/t16-/m0/s1
InChIKey
SQYQKNYDKWKXCV-INIZCTEOSA-N
Synonyms
Penicilliumolide B; CHEMBL3917150
CAS NA
PubChem CID 95790451
ChEMBL ID CHEMBL3917150
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 318.28 ALogp: 1.4
HBD: 2 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 102.0 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.871

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.893 MDCK Permeability: 0.00004320
Pgp-inhibitor: 0.453 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.084 20% Bioavailability (F20%): 0.1
30% Bioavailability (F30%): 0.944

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.2 Plasma Protein Binding (PPB): 79.64%
Volume Distribution (VD): 1.062 Fu: 16.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.979 CYP1A2-substrate: 0.925
CYP2C19-inhibitor: 0.17 CYP2C19-substrate: 0.129
CYP2C9-inhibitor: 0.417 CYP2C9-substrate: 0.753
CYP2D6-inhibitor: 0.358 CYP2D6-substrate: 0.134
CYP3A4-inhibitor: 0.505 CYP3A4-substrate: 0.148

ADMET: Excretion

Clearance (CL): 6.519 Half-life (T1/2): 0.577

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.93
Drug-inuced Liver Injury (DILI): 0.936 AMES Toxicity: 0.267
Rat Oral Acute Toxicity: 0.452 Maximum Recommended Daily Dose: 0.953
Skin Sensitization: 0.852 Carcinogencity: 0.27
Eye Corrosion: 0.073 Eye Irritation: 0.358
Respiratory Toxicity: 0.903
*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.