[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
PubChem CID: 162882176
Connections displayed (default: 10).
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| Topological Polar Surface Area | 287.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C26H22O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNWHUIOZAYGUGY-KYAUEXFYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -4.263 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.35 |
| Compound Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.086 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.086 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 606.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.443107837209305 |
| Inchi | InChI=1S/C26H22O17/c27-5-13-18(34)22(20(36)26(40-13)43-23(37)6-1-9(28)16(32)10(29)2-6)42-25(39)8-4-12(31)21-15(8)14-7(24(38)41-21)3-11(30)17(33)19(14)35/h1-3,8,13,18,20,22,26-30,32-36H,4-5H2/t8-,13+,18+,20+,22-,26-/m0/s1 |
| Smiles | C1[C@@H](C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients