Natural Product: ENC002819

NPs Basic Information

Download MOL File
Name
Phaeochromycin B
Molecular Formula C18H18O6
IUPAC Name*
6-(4,7-dihydroxy-5-oxo-2-propyl-7,8-dihydro-6H-naphthalen-1-yl)-4-hydroxypyran-2-one
SMILES
CCCC1=CC(=C2C(=C1C3=CC(=CC(=O)O3)O)CC(CC2=O)O)O
InChI
InChI=1S/C18H18O6/c1-2-3-9-4-13(21)18-12(5-10(19)6-14(18)22)17(9)15-7-11(20)8-16(23)24-15/h4,7-8,10,19-21H,2-3,5-6H2,1H3
InChIKey
IJTJWRLJKDGQIG-UHFFFAOYSA-N
Synonyms
Phaeochromycin B
CAS NA
PubChem CID 54717038
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 330.3 ALogp: 2.4
HBD: 3 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.798

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.908 MDCK Permeability: 0.00000862
Pgp-inhibitor: 0.005 Pgp-substrate: 0.992
Human Intestinal Absorption (HIA): 0.64 20% Bioavailability (F20%): 0.995
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.029 Plasma Protein Binding (PPB): 95.22%
Volume Distribution (VD): 0.738 Fu: 5.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.819 CYP1A2-substrate: 0.56
CYP2C19-inhibitor: 0.05 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.232 CYP2C9-substrate: 0.761
CYP2D6-inhibitor: 0.112 CYP2D6-substrate: 0.212
CYP3A4-inhibitor: 0.089 CYP3A4-substrate: 0.116

ADMET: Excretion

Clearance (CL): 4.657 Half-life (T1/2): 0.347

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.116
Drug-inuced Liver Injury (DILI): 0.714 AMES Toxicity: 0.051
Rat Oral Acute Toxicity: 0.221 Maximum Recommended Daily Dose: 0.778
Skin Sensitization: 0.169 Carcinogencity: 0.171
Eye Corrosion: 0.003 Eye Irritation: 0.048
Respiratory Toxicity: 0.877
*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.