Natural Product: ENC000922

NPs Basic Information

Download MOL File
Name
Aurasperone D
Molecular Formula C31H24O10
IUPAC Name*
7-(5,6-dihydroxy-8-methoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
SMILES
CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6O)OC)O)C(=O)C=C(O5)C)OC
InChI
InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3
InChIKey
DVSATZLPJVYIRI-UHFFFAOYSA-N
Synonyms
Aurasperone D; 67924-64-5; (7,10'-Bi-4H-naphtho(2,3-b)pyran)-4,4'-dione, 5,5',6'-trihydroxy-6,8,8'-trimethoxy-2,2'-dimethyl-; BRN 1445809; UNII-1521994599; 5-19-07-00182 (Beilstein Handbook Reference); CHEBI:2925; DTXSID80218141; C08995; Q27105883; (7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 5,5',6'-TRIHYDROXY-6,8,8'-TRIMETHOXY-2,2'-DIMETHYL-, (S)-; 5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one
CAS 67924-64-5
PubChem CID 155008
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: 556.5 ALogp: 6.0
HBD: 3 HBA: 10
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 141.0 Aromatic Rings: 6
Heavy Atoms: 41 QED Weighted: 0.228

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.166 MDCK Permeability: 0.00001720
Pgp-inhibitor: 0.905 Pgp-substrate: 0.102
Human Intestinal Absorption (HIA): 0.703 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.909

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 70.48%
Volume Distribution (VD): 0.47 Fu: 47.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.282 CYP1A2-substrate: 0.983
CYP2C19-inhibitor: 0.392 CYP2C19-substrate: 0.149
CYP2C9-inhibitor: 0.745 CYP2C9-substrate: 0.891
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.781
CYP3A4-inhibitor: 0.062 CYP3A4-substrate: 0.153

ADMET: Excretion

Clearance (CL): 2.369 Half-life (T1/2): 0.138

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.152
Drug-inuced Liver Injury (DILI): 0.982 AMES Toxicity: 0.134
Rat Oral Acute Toxicity: 0.101 Maximum Recommended Daily Dose: 0.931
Skin Sensitization: 0.241 Carcinogencity: 0.017
Eye Corrosion: 0.003 Eye Irritation: 0.543
Respiratory Toxicity: 0.066
*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
ENC001501 0.877 D06GCK 0.379
ENC000912 0.868 D0G4KG 0.297
ENC002093 0.832 D04AIT 0.267
ENC003507 0.823 D06NSS 0.246
ENC003154 0.817 D03RTK 0.245
ENC002002 0.789 D09DHY 0.245
ENC001411 0.766 D02LZB 0.245
ENC002884 0.652 D0K8KX 0.245
ENC003149 0.650 D0FX2Q 0.242
ENC000984 0.650 D0FA2O 0.240
*Note: the compound similarity was calculated by RDKIT.