Natural Product: ENC002557

NPs Basic Information

Download MOL File
Name
(R)-5-phosphonatomevalonate(3-)
Molecular Formula C6H10O7P-3
IUPAC Name*
(3R)-3-hydroxy-3-methyl-5-phosphonatooxypentanoate
SMILES
C[C@@](CCOP(=O)([O-])[O-])(CC(=O)[O-])O
InChI
InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1
InChIKey
OKZYCXHTTZZYSK-ZCFIWIBFSA-K
Synonyms
(R)-5-phosphonatomevalonate(3-); 73566-35-5; (R)-5-phosphonatomevalonate; (R)-mevalonate 5-phosphate; CHEBI:58146; DTXSID30994347; (R)-5-phosphonatomevalonate trianion; 3-Hydroxy-3-methyl-5-(phosphonatooxy)pentanoate; (3R)-3-hydroxy-3-methyl-5-phosphonatooxypentanoate; (3R)-3-hydroxy-3-methyl-5-(phosphonatooxy)pentanoate; Q27125216
CAS 73566-35-5
PubChem CID 25244548
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Hydroxy acids and derivat
        • Subclass: Short-chain hydroxy acids
          • Direct Parent: Short-chain hydroxy acids

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: 225.11 ALogp: -1.6
HBD: 1 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 133.0 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.501

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.926 MDCK Permeability: 0.00099117
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.607 20% Bioavailability (F20%): 0.905
30% Bioavailability (F30%): 0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.647 Plasma Protein Binding (PPB): 9.71%
Volume Distribution (VD): 0.262 Fu: 75.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.091
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.044
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.918
CYP2D6-inhibitor: 0.026 CYP2D6-substrate: 0.107
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.011

ADMET: Excretion

Clearance (CL): 1.6 Half-life (T1/2): 0.761

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.08
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.572
Skin Sensitization: 0.334 Carcinogencity: 0.041
Eye Corrosion: 0.977 Eye Irritation: 0.989
Respiratory Toxicity: 0.171
*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
ENC001610 0.500 D0QC5D 0.308
ENC001759 0.378 D01EKQ 0.308
ENC002634 0.296 D04CJL 0.308
ENC002702 0.274 D07QPM 0.296
ENC001900 0.220 D0Q4EW 0.296
ENC001187 0.220 D0OT0O 0.293
ENC000643 0.217 D00XUN 0.265
ENC000377 0.205 D08VYC 0.216
ENC001245 0.203 D03RCJ 0.213
ENC000719 0.200 D02CYR 0.211
*Note: the compound similarity was calculated by RDKIT.