Natural Product: ENC000962

NPs Basic Information

Download MOL File
Name
Heminigerone
Molecular Formula C16H14O5
IUPAC Name*
5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
SMILES
CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)O
InChI
InChI=1S/C16H14O5/c1-8-4-11(17)15-13(21-8)6-9-5-10(19-2)7-12(20-3)14(9)16(15)18/h4-7,18H,1-3H3
InChIKey
HFPQKJMLIONCGP-UHFFFAOYSA-N
Synonyms
Heminigerone; Rubrofusarin B; TMD 256a2; TMD-256a2; 17276-15-2; CHEMBL469613; TLJ90R747F; 5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one; 4H-Naphtho(2,3-b)pyran-4-one, 5-hydroxy-6,8-dimethoxy-2-methyl-; UNII-TLJ90R747F; rubrofusarin monomethyl ether; SCHEMBL16227248; DTXSID50169393; CHEBI:133805; BDBM50241852; Q27290019; 5-hydroxy-6,8-dimethoxy-2-methyl-benzo[g]chromen-4-one; 5-HYDROXY-6,8-DIMETHOXY-2-METHYL-4H-BENZO[G]CHROMEN-4-ONE; 5-hydroxy-6,8-dimethoxy-2-methyl-4H-naphtho(2,3-b)pyran-4-one
CAS 17276-15-2
PubChem CID 176918
ChEMBL ID CHEMBL469613
*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: 286.28 ALogp: 3.3
HBD: 1 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 65.0 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.726

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.814 MDCK Permeability: 0.00001750
Pgp-inhibitor: 0.052 Pgp-substrate: 0.127
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.641

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.06 Plasma Protein Binding (PPB): 80.84%
Volume Distribution (VD): 0.836 Fu: 14.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.974
CYP2C19-inhibitor: 0.645 CYP2C19-substrate: 0.713
CYP2C9-inhibitor: 0.664 CYP2C9-substrate: 0.915
CYP2D6-inhibitor: 0.603 CYP2D6-substrate: 0.915
CYP3A4-inhibitor: 0.4 CYP3A4-substrate: 0.249

ADMET: Excretion

Clearance (CL): 5.178 Half-life (T1/2): 0.507

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.137
Drug-inuced Liver Injury (DILI): 0.791 AMES Toxicity: 0.486
Rat Oral Acute Toxicity: 0.12 Maximum Recommended Daily Dose: 0.625
Skin Sensitization: 0.778 Carcinogencity: 0.051
Eye Corrosion: 0.006 Eye Irritation: 0.877
Respiratory Toxicity: 0.561
*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
ENC002363 0.776 D06GCK 0.460
ENC001770 0.758 D0G4KG 0.405
ENC003752 0.624 D04AIT 0.318
ENC006013 0.589 D0FA2O 0.313
ENC001495 0.578 D0D4HN 0.288
ENC001417 0.574 D0W7JZ 0.284
ENC000938 0.532 D0K8KX 0.283
ENC004732 0.529 D07MGA 0.280
ENC002207 0.529 D02LZB 0.279
ENC004845 0.526 D0B0AX 0.278
*Note: the compound similarity was calculated by RDKIT.