NPs Basic Information

Name
aspulvinone Q
Molecular Formula C18H14O6
IUPAC Name*
4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)furan-2-one
SMILES
COc1cc(C=C2OC(=O)C(c3ccc(O)cc3)=C2O)ccc1O
InChI
InChI=1S/C18H14O6/c1-23-14-8-10(2-7-13(14)20)9-15-17(21)16(18(22)24-15)11-3-5-12(19)6-4-11/h2-9,19-21H,1H3/b15-9-
InChIKey
BTUICZZVRDNUHT-DHDCSXOGSA-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: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 326.3 ALogp: 3.0
HBD: 3 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 96.2 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.743

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.941 MDCK Permeability: 0.00002020
Pgp-inhibitor: 0.045 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.993
30% Bioavailability (F30%): 0.294

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.073 Plasma Protein Binding (PPB): 94.40%
Volume Distribution (VD): 0.505 Fu: 5.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.685 CYP1A2-substrate: 0.455
CYP2C19-inhibitor: 0.582 CYP2C19-substrate: 0.094
CYP2C9-inhibitor: 0.645 CYP2C9-substrate: 0.93
CYP2D6-inhibitor: 0.126 CYP2D6-substrate: 0.445
CYP3A4-inhibitor: 0.789 CYP3A4-substrate: 0.329

ADMET: Excretion

Clearance (CL): 7.926 Half-life (T1/2): 0.8

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.148
Drug-inuced Liver Injury (DILI): 0.629 AMES Toxicity: 0.134
Rat Oral Acute Toxicity: 0.456 Maximum Recommended Daily Dose: 0.486
Skin Sensitization: 0.453 Carcinogencity: 0.216
Eye Corrosion: 0.004 Eye Irritation: 0.158
Respiratory Toxicity: 0.311
*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
ENC003373 0.795 D07MGA 0.347
ENC003492 0.766 D04AIT 0.344
ENC005411 0.716 D06TJJ 0.337
ENC002800 0.697 D0AZ8C 0.331
ENC001557 0.488 D0J7RK 0.330
ENC001573 0.471 D0K8KX 0.323
ENC001848 0.471 D06GCK 0.320
ENC003721 0.469 D0Q9ON 0.320
ENC001771 0.465 D06KYN 0.307
ENC005039 0.463 D0E9CD 0.293
*Note: the compound similarity was calculated by RDKIT.