(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 46905212
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| Compound Synonyms | CHEMBL1159567 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 368.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | MLLNRQWNTKNRGQ-JXJCUFHPSA-N |
| Fcsp3 | 0.8703703703703703 |
| Rotatable Bond Count | 15.0 |
| Heavy Atom Count | 77.0 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1100.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1100.54 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2240.0 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1101.2 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.143906600000005 |
| Inchi | InChI=1S/C54H84O23/c1-10-23(2)45(69)77-42-43(71-24(3)58)54(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76-48)44(67)68)74-47-37(65)35(63)34(62)28(19-55)72-47/h10-11,26-43,46-48,55-57,59-66H,12-22H2,1-9H3,(H,67,68)/b23-10+/t26?,27-,28-,29?,30?,31-,32+,33+,34-,35+,36-,37-,38+,39+,40-,41+,42+,43+,46+,47+,48-,50+,51-,52-,53-,54+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C54H84O23 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients