Natural Product: ENC002574

NPs Basic Information

Download MOL File
Name
(2R*,4S*)-2-((1'S*)-hydroxy-4'-methylpentyl)-4-(hydroxymethyl)butanolide
Molecular Formula C11H20O4
IUPAC Name*
(3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one
SMILES
CC(C)CC[C@@H]([C@H]1C[C@H](OC1=O)CO)O
InChI
InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKey
OMQVQJDDMZUVNL-AEJSXWLSSA-N
Synonyms
ZINC31158486; J3.654.467H; (2R*,4S*)-2-((1'S*)-hydroxy-4'-methylpentyl)-4-(hydroxymethyl)butanolide; (3R)-3beta-[(S)-1-Hydroxy-4-methylpentyl]-5beta-(hydroxymethyl)tetrahydrofuran-2-one
CAS NA
PubChem CID 38350557
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: 216.27 ALogp: 1.6
HBD: 2 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.676

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.432 MDCK Permeability: 0.00039046
Pgp-inhibitor: 0.001 Pgp-substrate: 0.053
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.552

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.173 Plasma Protein Binding (PPB): 32.67%
Volume Distribution (VD): 0.932 Fu: 56.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.04 CYP1A2-substrate: 0.085
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.381
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.603
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.122
CYP3A4-inhibitor: 0.03 CYP3A4-substrate: 0.213

ADMET: Excretion

Clearance (CL): 9.96 Half-life (T1/2): 0.692

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.416
Drug-inuced Liver Injury (DILI): 0.207 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0.017 Maximum Recommended Daily Dose: 0.111
Skin Sensitization: 0.628 Carcinogencity: 0.663
Eye Corrosion: 0.175 Eye Irritation: 0.74
Respiratory Toxicity: 0.157
*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
ENC004452 0.316 D0R2KF 0.247
ENC003648 0.308 D01JQJ 0.241
ENC002163 0.292 D07AHW 0.224
ENC000600 0.279 D00WUF 0.214
ENC001221 0.278 D0R6BR 0.206
ENC005500 0.277 D0CL9S 0.194
ENC002575 0.276 D0Z9QR 0.188
ENC004973 0.274 D0N3NO 0.188
ENC004082 0.273 D0C6NM 0.187
ENC005466 0.273 D0X5XU 0.183
*Note: the compound similarity was calculated by RDKIT.