NPs Basic Information

Name
islandic acid-II methyl ester
Molecular Formula C12H14O7
IUPAC Name*
methyl3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
SMILES
COC(=O)C=Cc1oc(=O)c(CO)c(OC)c1CO
InChI
InChI=1S/C12H14O7/c1-17-10(15)4-3-9-7(5-13)11(18-2)8(6-14)12(16)19-9/h3-4,13-14H,5-6H2,1-2H3/b4-3+
InChIKey
UWAPCCUFQCTXOV-ONEGZZNKSA-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: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 270.24 ALogp: -0.2
HBD: 2 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 106.2 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.583

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.75 MDCK Permeability: 0.00014032
Pgp-inhibitor: 0.001 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.031 20% Bioavailability (F20%): 0.059
30% Bioavailability (F30%): 0.853

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.941 Plasma Protein Binding (PPB): 35.11%
Volume Distribution (VD): 0.734 Fu: 66.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.196 CYP1A2-substrate: 0.819
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.201
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.322
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.235
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.199

ADMET: Excretion

Clearance (CL): 4.962 Half-life (T1/2): 0.933

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.921
Drug-inuced Liver Injury (DILI): 0.95 AMES Toxicity: 0.117
Rat Oral Acute Toxicity: 0.075 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.235 Carcinogencity: 0.025
Eye Corrosion: 0.003 Eye Irritation: 0.107
Respiratory Toxicity: 0.342
*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
ENC001651 1.000 D0A7MY 0.283
ENC005874 0.719 D0YH0N 0.244
ENC005875 0.600 D07MUN 0.217
ENC002687 0.560 D0E6OC 0.216
ENC005876 0.532 D04FBR 0.211
ENC005877 0.431 D0G4KG 0.209
ENC003737 0.351 D06GCK 0.200
ENC004503 0.346 D0B1IP 0.198
ENC003971 0.338 D0MM8N 0.194
ENC005872 0.330 D07MEH 0.194
*Note: the compound similarity was calculated by RDKIT.