Natural Product: ENC002367

NPs Basic Information

Download MOL File
Name
Dihydroaspyrone
Molecular Formula C9H14O4
IUPAC Name*
(2R,3S)-3-hydroxy-5-[(2S)-2-hydroxypropyl]-2-methyl-2,3-dihydropyran-6-one
SMILES
C[C@@H]1[C@H](C=C(C(=O)O1)C[C@H](C)O)O
InChI
InChI=1S/C9H14O4/c1-5(10)3-7-4-8(11)6(2)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3/t5-,6+,8-/m0/s1
InChIKey
QURYMMSJKKNQFX-BBVRLYRLSA-N
Synonyms
dihydroaspyrone; Dihydroaspirone; MLS000876746; CHEMBL399445; MEGxm0_000268; ACon1_001461; HMS2271J11; ZINC13660139; NCGC00180482-01; SMR000440586; BRD-K11385592-001-01-9; (2R,3S)-3-Hydroxy-5-[(2S)-2-hydroxypropyl]-2-methyl-2,3-dihydropyran-6-one
CAS NA
PubChem CID 16196967
ChEMBL ID CHEMBL399445
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Dihydropyranones

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: 186.2 ALogp: 0.0
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.612

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.498 MDCK Permeability: 0.00011637
Pgp-inhibitor: 0.001 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.125

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.42 Plasma Protein Binding (PPB): 22.25%
Volume Distribution (VD): 1.048 Fu: 83.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.248
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.625
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.244
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.341
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.265

ADMET: Excretion

Clearance (CL): 7.59 Half-life (T1/2): 0.843

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.2
Drug-inuced Liver Injury (DILI): 0.317 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.042 Maximum Recommended Daily Dose: 0.357
Skin Sensitization: 0.346 Carcinogencity: 0.29
Eye Corrosion: 0.956 Eye Irritation: 0.892
Respiratory Toxicity: 0.058
*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
ENC002575 0.581 D07AHW 0.250
ENC005106 0.511 D0R2KF 0.232
ENC003515 0.447 D03KXY 0.215
ENC001016 0.381 D0V5IW 0.214
ENC002813 0.333 D01GYT 0.205
ENC005567 0.321 D0CL9S 0.194
ENC005568 0.321 D06WTZ 0.188
ENC003225 0.321 D00HCQ 0.186
ENC004880 0.321 D0X5XU 0.182
ENC004881 0.321 D0X7JN 0.180
*Note: the compound similarity was calculated by RDKIT.