NPs Basic Information

Name
Epideoxysporothric acid
Molecular Formula C13H20O4
IUPAC Name*
2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid
SMILES
CCCCCC[C@@H]1C[C@H](C(=O)O1)C(=C)C(=O)O
InChI
InChI=1S/C13H20O4/c1-3-4-5-6-7-10-8-11(13(16)17-10)9(2)12(14)15/h10-11H,2-8H2,1H3,(H,14,15)/t10-,11+/m1/s1
InChIKey
RHVCCGGUZCFSLF-MNOVXSKESA-N
Synonyms
Epideoxysporothric acid
CAS NA
PubChem CID 146682712
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Lactones
        • Subclass: Gamma butyrolactones
          • Direct Parent: Gamma butyrolactones

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: 240.29 ALogp: 3.3
HBD: 1 HBA: 4
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 63.6 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.421

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.88 MDCK Permeability: 0.00002670
Pgp-inhibitor: 0.001 Pgp-substrate: 0.022
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.109

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.138 Plasma Protein Binding (PPB): 98.30%
Volume Distribution (VD): 0.239 Fu: 2.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.057 CYP1A2-substrate: 0.847
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.608
CYP2C9-inhibitor: 0.385 CYP2C9-substrate: 0.972
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.161
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.058

ADMET: Excretion

Clearance (CL): 0.972 Half-life (T1/2): 0.874

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.231
Drug-inuced Liver Injury (DILI): 0.935 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.919 Maximum Recommended Daily Dose: 0.049
Skin Sensitization: 0.4 Carcinogencity: 0.271
Eye Corrosion: 0.006 Eye Irritation: 0.055
Respiratory Toxicity: 0.402
*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
ENC003844 1.000 D03ZJE 0.313
ENC002066 0.477 D0I4DQ 0.307
ENC002150 0.393 D0XN8C 0.296
ENC002397 0.388 D00CTS 0.290
ENC005464 0.360 D0AY9Q 0.275
ENC002268 0.358 D0V0IX 0.275
ENC000030 0.352 D09SRR 0.274
ENC003631 0.338 D06FEA 0.264
ENC000263 0.333 D09ANG 0.263
ENC005831 0.325 D0N3NO 0.263
*Note: the compound similarity was calculated by RDKIT.