[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 10604042
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| Compound Synonyms | CHEMBL456032 |
|---|---|
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C29H26O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSLHITKXAIEMKE-JETVMTPSSA-N |
| Fcsp3 | 0.2413793103448276 |
| Logs | -4.291 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.751 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.122 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 630.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5435459777777805 |
| Inchi | InChI=1S/C29H26O16/c1-9-20(35)26(44-28(40)11-5-16(33)22(37)17(34)6-11)24(39)29(42-9)45-27-23(38)19-13(30)7-12(41-2)8-18(19)43-25(27)10-3-14(31)21(36)15(32)4-10/h3-9,20,24,26,29-37,39H,1-2H3/t9-,20-,24+,26+,29-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Confusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all