[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 24879475
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL452113 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C28H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPXRVNRKZYBYHR-KCVLAQGPSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -3.162 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.584 |
| Compound Name | [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 600.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9402210857142896 |
| Inchi | InChI=1S/C28H40O14/c1-12-4-6-14(7-5-12)28(2,3)42-26-23(36)22(35)20(33)18(40-26)11-38-27-24(21(34)17(10-29)39-27)41-25(37)13-8-15(30)19(32)16(31)9-13/h4,8-9,14,17-18,20-24,26-27,29-36H,5-7,10-11H2,1-3H3/t14-,17+,18-,20-,21+,22+,23-,24-,26+,27-/m1/s1 |
| Smiles | CC1=CC[C@H](CC1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Afra (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Epipactis Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rumex Obtusifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all