Natural Product: ENC005776

NPs Basic Information

Download MOL File
Name
Nigerasperone
Molecular Formula C31H26O11
IUPAC Name*
7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-4,5-dihydroxy-6-methoxy-2-methylbenzo[g]chromen-8-one
SMILES
COc1cc(OC)c2c(O)c3c(c(-c4c(OC)c5c(O)c6c(O)cc(C)oc6cc5cc4=O)c2c1)OC(C)(O)CC3=O
InChI
InChI=1S/C31H26O11/c1-12-6-16(32)24-20(41-12)8-13-7-17(33)25(29(40-5)21(13)27(24)35)23-15-9-14(38-3)10-19(39-4)22(15)28(36)26-18(34)11-31(2,37)42-30(23)26/h6-10,32,35-37H,11H2,1-5H3/t31-/m1/s1
InChIKey
PIXNRLCOGGHRMO-WJOKGBTCSA-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: 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: 574.54 ALogp: 4.9
HBD: 4 HBA: 11
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 165.1 Aromatic Rings: 6
Heavy Atoms: 42 QED Weighted: 0.207

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.3 MDCK Permeability: 0.00001580
Pgp-inhibitor: 0.977 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.647 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.058

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 76.43%
Volume Distribution (VD): 0.572 Fu: 29.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.278 CYP1A2-substrate: 0.97
CYP2C19-inhibitor: 0.106 CYP2C19-substrate: 0.17
CYP2C9-inhibitor: 0.634 CYP2C9-substrate: 0.832
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.311
CYP3A4-inhibitor: 0.122 CYP3A4-substrate: 0.158

ADMET: Excretion

Clearance (CL): 2.588 Half-life (T1/2): 0.126

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.083
Drug-inuced Liver Injury (DILI): 0.971 AMES Toxicity: 0.144
Rat Oral Acute Toxicity: 0.05 Maximum Recommended Daily Dose: 0.482
Skin Sensitization: 0.2 Carcinogencity: 0.014
Eye Corrosion: 0.003 Eye Irritation: 0.249
Respiratory Toxicity: 0.061
*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.