(2R,3S,10R)-2,10-bis(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
PubChem CID: 102393599
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,10R)-2,10-bis(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Is Pains | True |
| Molecular Formula | C30H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKKMHZTVGJIQAP-FVELTCQYSA-N |
| Fcsp3 | 0.3666666666666666 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2R,3S,10R)-2,10-bis(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.169 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 598.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 598.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.315020841860469 |
| Inchi | InChI=1S/C30H30O13/c1-11-25(37)26(38)27(39)30(40-11)42-22-8-15-18(33)10-21-24(29(15)43-28(22)13-3-5-17(32)20(35)7-13)14(9-23(36)41-21)12-2-4-16(31)19(34)6-12/h2-7,10-11,14,22,25-28,30-35,37-39H,8-9H2,1H3/t11-,14+,22-,25-,26+,27+,28+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C4=C(C=C3O)OC(=O)C[C@@H]4C5=CC(=C(C=C5)O)O)O[C@@H]2C6=CC(=C(C=C6)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients