(12S)-2-(3,4-dihydroxyphenyl)-5,9,10-trihydroxy-12-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12H-pyrano[2,3-a]xanthen-4-one
PubChem CID: 163010909
Connections displayed (default: 10).
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (12S)-2-(3,4-dihydroxyphenyl)-5,9,10-trihydroxy-12-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12H-pyrano[2,3-a]xanthen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C29H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDMKDLMRKIRJIM-YEPCOHCJSA-N |
| Fcsp3 | 0.2758620689655172 |
| Logs | -5.027 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.507 |
| Compound Name | (12S)-2-(3,4-dihydroxyphenyl)-5,9,10-trihydroxy-12-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12H-pyrano[2,3-a]xanthen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 598.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.471785251162794 |
| Inchi | InChI=1S/C29H26O14/c1-9-11-5-14(33)15(34)6-17(11)40-18-7-16(35)21-23(37)28(43-29-25(39)24(38)22(36)19(8-30)41-29)26(42-27(21)20(9)18)10-2-3-12(31)13(32)4-10/h2-7,9,19,22,24-25,29-36,38-39H,8H2,1H3/t9-,19+,22+,24-,25+,29-/m0/s1 |
| Smiles | C[C@H]1C2=CC(=C(C=C2OC3=C1C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capuronianthus Mahafalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Olgae (Plant) Rel Props:Source_db:cmaup_ingredients