Eutigoside B
PubChem CID: 10367075
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| Compound Synonyms | Neocalceolarioside D, EUTIGOSIDE B, CHEMBL477535, 145613-79-2 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C23H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWMPEDMJSGFILP-FPULVWICSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -2.153 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.253 |
| Compound Name | Eutigoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0209416545454553 |
| Inchi | InChI=1S/C23H26O10/c24-15-4-1-14(2-5-15)3-6-18(26)32-13-17-19(27)20(28)21(29)22(33-17)31-12-11-23(30)9-7-16(25)8-10-23/h1-10,17,19-22,24,27-30H,11-13H2/b6-3+/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3(C=CC(=O)C=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurya Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all