(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[[(3S,4S,4aS,6aS,6bS,8aS,12aS,14S,14aS,14bR)-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 163059949
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | FOSCLSOVGLTOKV-PDGWJZQDSA-N |
| Fcsp3 | 0.9636363636363636 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 77.0 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[[(3S,4S,4aS,6aS,6bS,8aS,12aS,14S,14aS,14bR)-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1104.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1104.61 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1105.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[[(3S,4S,4aS,6aS,6bS,8aS,12aS,14S,14aS,14bR)-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.734177799999998 |
| Inchi | InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17-15-53(26,54)7/h18,24-25,27-49,56-68H,10-17,19-23H2,1-9H3/t24-,25-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@@H]([C@@]5(C)CO)CC[C@]7([C@H]6[C@H](C=C8[C@]7(CC[C@@]9([C@H]8CC(CC9)(C)C)CO)C)OC)C)C)C)O)CO)O)O)O |
| Xlogp | -0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C55H92O22 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Reflexum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Markhamia Stipulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mollugo Spergula (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Myrsine Capitellata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nicotiana Affinis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Osteospermum Fruticosum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Sandersonii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Soluta (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sideritis Trojana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Stenoloba (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vinca Minor (Plant) Rel Props:Source_db:cmaup_ingredients