(2R,3R,4S,5S,6R)-2-[[(3R,4aS,6aS,8R,10aR,10bS)-3-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101506967
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3R,4aS,6aS,8R,10aR,10bS)-3-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C32H56O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USMYUFNGIMZGOD-VVYIQUKOSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.637 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.719 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(3R,4aS,6aS,8R,10aR,10bS)-3-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.367 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 664.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9863732000000027 |
| Inchi | InChI=1S/C32H56O14/c1-29(2)17-6-10-31(4)18(30(17,3)9-8-19(29)44-27-25(40)23(38)21(36)15(12-33)42-27)7-11-32(5,46-31)20(14-35)45-28-26(41)24(39)22(37)16(13-34)43-28/h15-28,33-41H,6-14H2,1-5H3/t15-,16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27+,28+,30-,31+,32-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2CC[C@](O3)(C)[C@H](CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Garcinia Conrauana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Neopringlea Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Phebalium Bilobum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rhizophora Mangle (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sesbania Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients