Natural Product: ENC004077

NPs Basic Information

Download MOL File
Name
3beta-(beta-D-glucopyranosyloxy)olean-12-ene-23,28,30-trioic acid
Molecular Formula C36H54O12
IUPAC Name*
(2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a,9-tricarboxylic acid
SMILES
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O
InChI
InChI=1S/C36H54O12/c1-31(28(41)42)12-14-36(30(45)46)15-13-33(3)18(19(36)16-31)6-7-21-32(2)10-9-23(35(5,29(43)44)22(32)8-11-34(21,33)4)48-27-26(40)25(39)24(38)20(17-37)47-27/h6,19-27,37-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)(H,45,46)/t19-,20+,21+,22+,23-,24+,25-,26+,27-,31-,32+,33+,34+,35-,36-/m0/s1
InChIKey
XKEWZDPNBGRTEL-SFBVZPQOSA-N
Synonyms
3beta-(beta-D-glucopyranosyloxy)olean-12-ene-23,28,30-trioic acid
CAS NA
PubChem CID 146682840
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene glycosides
          • Direct Parent: Triterpene saponins

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: 678.8 ALogp: 2.9
HBD: 7 HBA: 12
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 211.0 Aromatic Rings: 6
Heavy Atoms: 48 QED Weighted: 0.157

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.378 MDCK Permeability: 0.00000936
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.873 20% Bioavailability (F20%): 0.215
30% Bioavailability (F30%): 0.774

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.163 Plasma Protein Binding (PPB): 77.35%
Volume Distribution (VD): 0.313 Fu: 13.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.864
CYP2C19-inhibitor: 0.002 CYP2C19-substrate: 0.13
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.046
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.036
CYP3A4-inhibitor: 0.078 CYP3A4-substrate: 0.016

ADMET: Excretion

Clearance (CL): 0.916 Half-life (T1/2): 0.807

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.191
Drug-inuced Liver Injury (DILI): 0.005 AMES Toxicity: 0.048
Rat Oral Acute Toxicity: 0.11 Maximum Recommended Daily Dose: 0.614
Skin Sensitization: 0.039 Carcinogencity: 0.381
Eye Corrosion: 0.005 Eye Irritation: 0.045
Respiratory Toxicity: 0.96
*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
ENC003286 0.606 D03MTN 0.455
ENC000865 0.436 D07QQD 0.409
ENC005544 0.399 D0P2IT 0.403
ENC002246 0.383 D04RYU 0.342
ENC001938 0.378 D0M2QH 0.331
ENC001939 0.378 D04MRG 0.330
ENC002265 0.376 D0AR3J 0.310
ENC001394 0.373 D0S0NK 0.304
ENC001918 0.368 D09HTS 0.303
ENC004550 0.350 D0P6IK 0.296
*Note: the compound similarity was calculated by RDKIT.