3-[(2S,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID: 162908014
Connections displayed (default: 10).
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| Topological Polar Surface Area | 255.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2S,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C28H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSRODHPZGAPALB-NGNZGEECSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.59 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.118 |
| Compound Name | 3-[(2S,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6972885090909124 |
| Inchi | InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H]([C@@H]([C@@H](O4)[C@@H](CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients