3-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
PubChem CID: 24094147
Connections displayed (default: 10).
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| Compound Synonyms | MEGxp0_001508, ACon1_000311, NCGC00180685-01, BRD-K19457814-001-01-0 |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C28H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMQDVDNUZOVYCU-ASMIUSRBSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.937 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.669 |
| Compound Name | 3-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4060526372093043 |
| Inchi | InChI=1S/C28H32O15/c1-37-16-7-15-18(21(32)24(16)38-2)19(30)14(8-39-15)12-3-5-13(6-4-12)42-26-23(34)22(33)20(31)17(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,17,20,22-23,25-27,29,31-36H,9-11H2,1-2H3/t17-,20-,22+,23-,25+,26-,27-,28-/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O)OC |
| Nring | 17.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rubus Rigidus (Plant) Rel Props:Source_db:cmaup_ingredients