luteolin 7-O-beta-D-glucoside-4'-(Z-2-methyl-2-butenoate)
PubChem CID: 91666353
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| Compound Synonyms | luteolin 7-O-beta-D-glucoside-4'-(Z-2-methyl-2-butenoate), CHEBI:85149, Q27158360, 5,3'-dihydroxy-4'-O-angeloxyflavone-7-O-beta-D-glucopyranoside, 4-[7-(beta-D-glucopyranosyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl (2Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [2-hydroxy-4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C26H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEORDRJFZGGQLP-YQROEJBVSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.996 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.284 |
| Compound Name | luteolin 7-O-beta-D-glucoside-4'-(Z-2-methyl-2-butenoate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6211673473684227 |
| Inchi | InChI=1S/C26H26O12/c1-3-11(2)25(34)37-17-5-4-12(6-14(17)28)18-9-16(30)21-15(29)7-13(8-19(21)36-18)35-26-24(33)23(32)22(31)20(10-27)38-26/h3-9,20,22-24,26-29,31-33H,10H2,1-2H3/b11-3-/t20-,22-,23+,24-,26-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients