Natural Product: ENC002364

NPs Basic Information

Download MOL File
Name
Nigerasperone B
Molecular Formula C32H30O12
IUPAC Name*
9-(2,5-dihydroxy-8,10-dimethoxy-2-methyl-4-oxo-3H-benzo[h]chromen-6-yl)-2,5-dihydroxy-8,10-dimethoxy-2-methyl-3H-benzo[h]chromen-4-one
SMILES
CC1(CC(=O)C2=C(C=C3C=C(C(=C(C3=C2O1)OC)C4=C(C5=C(C6=C4C=C(C=C6OC)OC)OC(CC5=O)(C)O)O)OC)O)O
InChI
InChI=1S/C32H30O12/c1-31(37)11-17(34)24-16(33)7-13-8-19(40-4)26(28(42-6)21(13)29(24)43-31)23-15-9-14(39-3)10-20(41-5)22(15)30-25(27(23)36)18(35)12-32(2,38)44-30/h7-10,33,36-38H,11-12H2,1-6H3
InChIKey
VYRJMNNIHZJSTP-UHFFFAOYSA-N
Synonyms
Nigerasperone B; 9-(2,5-Dihydroxy-8,10-dimethoxy-2-methyl-4-oxo-3H-benzo[h]chromen-6-yl)-2,5-dihydroxy-8,10-dimethoxy-2-methyl-3H-benzo[h]chromen-4-one
CAS NA
PubChem CID 16127423
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: Naphthopyranones
          • Direct Parent: Naphthopyranones

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: 606.6 ALogp: 4.6
HBD: 4 HBA: 12
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 170.0 Aromatic Rings: 6
Heavy Atoms: 44 QED Weighted: 0.241

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.311 MDCK Permeability: 0.00001950
Pgp-inhibitor: 0.979 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.516 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.004 Plasma Protein Binding (PPB): 71.00%
Volume Distribution (VD): 0.832 Fu: 29.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.184 CYP1A2-substrate: 0.973
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.517
CYP2C9-inhibitor: 0.261 CYP2C9-substrate: 0.795
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.247
CYP3A4-inhibitor: 0.231 CYP3A4-substrate: 0.296

ADMET: Excretion

Clearance (CL): 7.552 Half-life (T1/2): 0.094

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.124
Drug-inuced Liver Injury (DILI): 0.969 AMES Toxicity: 0.098
Rat Oral Acute Toxicity: 0.074 Maximum Recommended Daily Dose: 0.26
Skin Sensitization: 0.05 Carcinogencity: 0.01
Eye Corrosion: 0.003 Eye Irritation: 0.022
Respiratory Toxicity: 0.073
*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.