Natural Product: ENC004518

NPs Basic Information

Download MOL File
Name
xylariaone A2
Molecular Formula C18H16O4
IUPAC Name*
4,5-dihydroxy-3-methoxy-2,5-diphenylcyclopent-2-en-1-one
SMILES
COC1=C(c2ccccc2)C(=O)C(O)(c2ccccc2)C1O
InChI
InChI=1S/C18H16O4/c1-22-15-14(12-8-4-2-5-9-12)16(19)18(21,17(15)20)13-10-6-3-7-11-13/h2-11,17,20-21H,1H3/t17-,18-/m0/s1
InChIKey
OPEADBKTXWEBIK-ROUUACIJSA-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: No Rank at Level Subclass
          • Direct Parent: Benzene and substituted d

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: 296.32 ALogp: 1.9
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.913

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.846 MDCK Permeability: 0.00007650
Pgp-inhibitor: 0.003 Pgp-substrate: 0.903
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.635 Plasma Protein Binding (PPB): 90.06%
Volume Distribution (VD): 1.072 Fu: 11.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.113
CYP2C19-inhibitor: 0.059 CYP2C19-substrate: 0.933
CYP2C9-inhibitor: 0.062 CYP2C9-substrate: 0.037
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.087 CYP3A4-substrate: 0.929

ADMET: Excretion

Clearance (CL): 3.154 Half-life (T1/2): 0.104

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.344
Drug-inuced Liver Injury (DILI): 0.981 AMES Toxicity: 0.29
Rat Oral Acute Toxicity: 0.925 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.151 Carcinogencity: 0.046
Eye Corrosion: 0.004 Eye Irritation: 0.053
Respiratory Toxicity: 0.118
*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.