Natural Product: ENC002950

NPs Basic Information

Download MOL File
Name
Trehangelin C
Molecular Formula C22H34O13
IUPAC Name*
[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-2-methylbut-2-enoate
SMILES
C/C=C(\C(=O)O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)OC(=O)/C(=C\C)/C)CO)O)O)/C
InChI
InChI=1S/C22H34O13/c1-5-9(3)19(29)33-17-11(7-23)31-21(15(27)13(17)25)35-22-16(28)14(26)18(12(8-24)32-22)34-20(30)10(4)6-2/h5-6,11-18,21-28H,7-8H2,1-4H3/b9-5-,10-6-/t11-,12-,13-,14-,15-,16-,17-,18-,21-,22-/m1/s1
InChIKey
FJOHNHZOAYDWJK-WOQQSUIUSA-N
Synonyms
Trehangelin C
CAS NA
PubChem CID 71734191
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Saccharolipids
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Saccharolipids

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: 506.5 ALogp: -1.7
HBD: 6 HBA: 13
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 202.0 Aromatic Rings: 2
Heavy Atoms: 35 QED Weighted: 0.16

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.003 MDCK Permeability: 0.00024478
Pgp-inhibitor: 0.028 Pgp-substrate: 0.996
Human Intestinal Absorption (HIA): 0.928 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.159 Plasma Protein Binding (PPB): 33.87%
Volume Distribution (VD): 0.606 Fu: 26.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.042 CYP1A2-substrate: 0.038
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.4
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.043
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.047
CYP3A4-inhibitor: 0.029 CYP3A4-substrate: 0.052

ADMET: Excretion

Clearance (CL): 1.532 Half-life (T1/2): 0.853

ADMET: Toxicity

hERG Blockers: 0.107 Human Hepatotoxicity (H-HT): 0.691
Drug-inuced Liver Injury (DILI): 0.678 AMES Toxicity: 0.26
Rat Oral Acute Toxicity: 0.016 Maximum Recommended Daily Dose: 0.002
Skin Sensitization: 0.314 Carcinogencity: 0.014
Eye Corrosion: 0.003 Eye Irritation: 0.037
Respiratory Toxicity: 0.023
*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
ENC002949 0.842 D07BSE 0.374
ENC003397 0.842 D0T5BC 0.360
ENC0049112 0.383 D0AD5C 0.353
ENC004460 0.353 D0YV1Q 0.351
ENC003351 0.336 D0D0SH 0.350
ENC002269 0.333 D0Y3MO 0.333
ENC003820 0.331 D07QQD 0.332
ENC003819 0.328 D02HYK 0.328
ENC004854 0.324 D0A8RX 0.321
ENC001939 0.310 D04NDM 0.321
*Note: the compound similarity was calculated by RDKIT.