Natural Product: ENC002582

NPs Basic Information

Download MOL File
Name
Okanin 4'-(6''-acetylglucoside)
Molecular Formula C23H24O12
IUPAC Name*
[(3S,4S,6S)-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES
CC(=O)OCC1[C@H]([C@@H](C([C@@H](O1)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O
InChI
InChI=1S/C23H24O12/c1-10(24)33-9-17-20(30)21(31)22(32)23(35-17)34-16-7-4-12(18(28)19(16)29)13(25)5-2-11-3-6-14(26)15(27)8-11/h2-8,17,20-23,26-32H,9H2,1H3/b5-2+/t17?,20-,21+,22?,23-/m1/s1
InChIKey
PLCKXYSWZCDSJH-DZAQGCCUSA-N
Synonyms
Okanin 4'-(6''-acetylglucoside); LMPK12120157
CAS NA
PubChem CID 42607561
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Flavonoids
        • Subclass: Flavonoid glycosides
          • Direct Parent: Flavonoid O-glycosides

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: 492.4 ALogp: 0.7
HBD: 7 HBA: 12
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 203.0 Aromatic Rings: 3
Heavy Atoms: 35 QED Weighted: 0.123

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.305 MDCK Permeability: 0.00000990
Pgp-inhibitor: 0.012 Pgp-substrate: 0.075
Human Intestinal Absorption (HIA): 0.358 20% Bioavailability (F20%): 0.018
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.055 Plasma Protein Binding (PPB): 97.03%
Volume Distribution (VD): 0.414 Fu: 5.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.099 CYP1A2-substrate: 0.031
CYP2C19-inhibitor: 0.029 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.031 CYP2C9-substrate: 0.141
CYP2D6-inhibitor: 0.1 CYP2D6-substrate: 0.181
CYP3A4-inhibitor: 0.073 CYP3A4-substrate: 0.042

ADMET: Excretion

Clearance (CL): 4.586 Half-life (T1/2): 0.935

ADMET: Toxicity

hERG Blockers: 0.213 Human Hepatotoxicity (H-HT): 0.134
Drug-inuced Liver Injury (DILI): 0.796 AMES Toxicity: 0.82
Rat Oral Acute Toxicity: 0.214 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.941 Carcinogencity: 0.6
Eye Corrosion: 0.003 Eye Irritation: 0.629
Respiratory Toxicity: 0.036
*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
ENC004734 0.434 D0KN2M 0.390
ENC001572 0.417 D0I9HF 0.357
ENC001848 0.404 D06BQU 0.339
ENC005772 0.398 D0TC7C 0.321
ENC002269 0.396 D0V9EN 0.313
ENC001579 0.395 D0Q0PR 0.297
ENC002201 0.394 D0Z2LG 0.293
ENC001546 0.386 D09LBS 0.293
ENC005169 0.383 D0E6OC 0.286
ENC004475 0.382 D01TNW 0.281
*Note: the compound similarity was calculated by RDKIT.