NPs Basic Information

Name
(2R, 4S)-2,3-dihydro-2-methyl-benzopyran-4,5-diol
Molecular Formula C10H10O4
IUPAC Name*
2,5-dihydroxy-2-methyl-3H-chromen-4-one
SMILES
CC1(O)CC(=O)c2c(O)cccc2O1
InChI
InChI=1S/C10H10O4/c1-10(13)5-7(12)9-6(11)3-2-4-8(9)14-10/h2-4,11,13H,5H2,1H3/t10-/m1/s1
InChIKey
XLGPEJNPRGTFIS-SNVBAGLBSA-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: 194.19 ALogp: 1.1
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.657

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.682 MDCK Permeability: 0.00002320
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.276

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.897 Plasma Protein Binding (PPB): 63.17%
Volume Distribution (VD): 0.839 Fu: 28.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.568 CYP1A2-substrate: 0.584
CYP2C19-inhibitor: 0.124 CYP2C19-substrate: 0.245
CYP2C9-inhibitor: 0.091 CYP2C9-substrate: 0.806
CYP2D6-inhibitor: 0.088 CYP2D6-substrate: 0.376
CYP3A4-inhibitor: 0.104 CYP3A4-substrate: 0.252

ADMET: Excretion

Clearance (CL): 12.944 Half-life (T1/2): 0.639

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.065
Drug-inuced Liver Injury (DILI): 0.845 AMES Toxicity: 0.105
Rat Oral Acute Toxicity: 0.144 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.137 Carcinogencity: 0.587
Eye Corrosion: 0.008 Eye Irritation: 0.738
Respiratory Toxicity: 0.63
*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
ENC005022 0.583 D07MGA 0.286
ENC002975 0.542 D07HBX 0.275
ENC005856 0.542 D08NQZ 0.258
ENC005614 0.500 D08EOD 0.254
ENC005613 0.500 D01WJL 0.241
ENC002796 0.462 D0C4YC 0.241
ENC002449 0.443 D08CCE 0.241
ENC002236 0.438 D0J2NK 0.240
ENC002082 0.423 D0E9CD 0.236
ENC005241 0.423 D02NSF 0.235
*Note: the compound similarity was calculated by RDKIT.