[(2S,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2,3,4-trihydroxybenzoyl)oxyoxan-4-yl] (1R,3aS,9bR)-7,8,9-trihydroxy-3,5-dioxo-1,2,3a,9b-tetrahydrocyclopenta[c]isochromene-1-carboxylate
PubChem CID: 162891624
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 | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2,3,4-trihydroxybenzoyl)oxyoxan-4-yl] (1R,3aS,9bR)-7,8,9-trihydroxy-3,5-dioxo-1,2,3a,9b-tetrahydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C26H24O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPHXCVVBXYRODS-GJIINYIWSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.594 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.395 |
| Compound Name | [(2S,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2,3,4-trihydroxybenzoyl)oxyoxan-4-yl] (1R,3aS,9bR)-7,8,9-trihydroxy-3,5-dioxo-1,2,3a,9b-tetrahydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.101 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 608.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0860698279069805 |
| Inchi | InChI=1S/C26H24O17/c27-5-12-18(34)22(20(36)26(40-12)43-23(37)6-1-2-9(28)16(32)15(6)31)42-25(39)8-4-11(30)21-14(8)13-7(24(38)41-21)3-10(29)17(33)19(13)35/h1-3,8,12,14,18,20-22,26-29,31-36H,4-5H2/t8-,12+,14-,18-,20-,21-,22-,26+/m1/s1 |
| Smiles | C1[C@H]([C@H]2[C@@H](C1=O)OC(=O)C3=CC(=C(C(=C23)O)O)O)C(=O)O[C@@H]4[C@@H]([C@@H](O[C@H]([C@@H]4O)OC(=O)C5=C(C(=C(C=C5)O)O)O)CO)O |
| Nring | 5.0 |
| 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 Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients