NPs Basic Information

Name
Mycochromone B
Molecular Formula C15H16O6
IUPAC Name*
5-hydroxy-2-(hydroxymethyl)-2-(3-methyl-5-oxooxolan-2-yl)-3H-chromen-4-one
SMILES
CC1CC(=O)OC1C1(CO)CC(=O)c2c(O)cccc2O1
InChI
InChI=1S/C15H16O6/c1-8-5-12(19)20-14(8)15(7-16)6-10(18)13-9(17)3-2-4-11(13)21-15/h2-4,8,14,16-17H,5-7H2,1H3/t8-,14-,15-/m0/s1
InChIKey
PLTUBDXCCJAXFC-QXRSLXQMSA-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: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 292.29 ALogp: 1.0
HBD: 2 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.802

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.956 MDCK Permeability: 0.00000963
Pgp-inhibitor: 0.009 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.071 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.195

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.845 Plasma Protein Binding (PPB): 73.55%
Volume Distribution (VD): 0.5 Fu: 26.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.346 CYP1A2-substrate: 0.163
CYP2C19-inhibitor: 0.072 CYP2C19-substrate: 0.146
CYP2C9-inhibitor: 0.061 CYP2C9-substrate: 0.698
CYP2D6-inhibitor: 0.099 CYP2D6-substrate: 0.251
CYP3A4-inhibitor: 0.599 CYP3A4-substrate: 0.254

ADMET: Excretion

Clearance (CL): 15.076 Half-life (T1/2): 0.771

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.238
Drug-inuced Liver Injury (DILI): 0.909 AMES Toxicity: 0.066
Rat Oral Acute Toxicity: 0.458 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.095 Carcinogencity: 0.685
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.092
*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
ENC005613 1.000 D07MGA 0.280
ENC002449 0.658 D02NSF 0.250
ENC004794 0.500 D08NQZ 0.246
ENC002975 0.469 D0S0LZ 0.246
ENC005856 0.469 D04JHN 0.242
ENC002796 0.412 D0WE3O 0.242
ENC002871 0.394 D0H6QU 0.237
ENC004828 0.385 D0X3FX 0.235
ENC002082 0.382 D0H1AR 0.235
ENC000584 0.382 D03YVO 0.234
*Note: the compound similarity was calculated by RDKIT.