Natural Product: ENC002884

NPs Basic Information

Download MOL File
Name
Aurasperone F
Molecular Formula C31H26O11
IUPAC Name*
5-hydroxy-6,8-dimethoxy-2-methyl-10-(2,5,8-trihydroxy-6-methoxy-2-methyl-4-oxo-3H-benzo[g]chromen-7-yl)benzo[g]chromen-4-one
SMILES
CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C(C=C5C=C6C(=C(C5=C4OC)O)C(=O)CC(O6)(C)O)O)O
InChI
InChI=1S/C31H26O11/c1-12-6-16(32)26-28(36)22-15(9-14(38-3)10-19(22)39-4)23(30(26)41-12)25-17(33)7-13-8-20-24(18(34)11-31(2,37)42-20)27(35)21(13)29(25)40-5/h6-10,33,35-37H,11H2,1-5H3
InChIKey
COAWIYTXRNAXHF-UHFFFAOYSA-N
Synonyms
Aurasperone F; Isoaurasperone F; MLS004256128; SCHEMBL21638079; DTXSID001018090; SMR003081013; J3.607.934G; 2,2'-Dimethyl-2,5,5',8-tetrahydroxy-6,6',8'-trimethoxy-2,3-dihydro-7,10'-bi[4H-naphtho[2,3-b]pyran]-4,4'-dione; 5-hydroxy-6,8-dimethoxy-2-methyl-10-(2,5,8-trihydroxy-6-methoxy-2-methyl-4-oxo-3H-benzo[g]chromen-7-yl)benzo[g]chromen-4-one; 876345-06-1
CAS 876345-06-1
PubChem CID 60158905
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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 574.5 ALogp: 5.1
HBD: 4 HBA: 11
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 161.0 Aromatic Rings: 6
Heavy Atoms: 42 QED Weighted: 0.207

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.303 MDCK Permeability: 0.00001870
Pgp-inhibitor: 0.953 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.709 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.199

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 73.60%
Volume Distribution (VD): 0.582 Fu: 29.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.285 CYP1A2-substrate: 0.972
CYP2C19-inhibitor: 0.101 CYP2C19-substrate: 0.137
CYP2C9-inhibitor: 0.608 CYP2C9-substrate: 0.83
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.365
CYP3A4-inhibitor: 0.102 CYP3A4-substrate: 0.15

ADMET: Excretion

Clearance (CL): 4.142 Half-life (T1/2): 0.161

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.156
Drug-inuced Liver Injury (DILI): 0.982 AMES Toxicity: 0.21
Rat Oral Acute Toxicity: 0.069 Maximum Recommended Daily Dose: 0.436
Skin Sensitization: 0.101 Carcinogencity: 0.018
Eye Corrosion: 0.003 Eye Irritation: 0.125
Respiratory Toxicity: 0.097
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000984 0.879 D06GCK 0.343
ENC005172 0.870 D0G4KG 0.292
ENC005173 0.825 D07MGA 0.266
ENC005776 0.769 D0V8HJ 0.257
ENC003508 0.769 D02LZB 0.250
ENC003048 0.752 D09DHY 0.250
ENC003149 0.739 D0D4HN 0.250
ENC000969 0.731 D03RTK 0.249
ENC000912 0.689 D0FX2Q 0.246
ENC001411 0.676 D01XWG 0.246
*Note: the compound similarity was calculated by RDKIT.