Oblonganoside L
PubChem CID: 76311973
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| Compound Synonyms | OBLONGANOSIDE L, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-10-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, CHEMBL2253400, DTXSID601349627 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C41H66O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUQZBNSNCFPQEN-OKBJWFIMSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -3.959 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.212 |
| Compound Name | Oblonganoside L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.45 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 767.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7522892000000025 |
| Inchi | InChI=1S/C41H66O13/c1-36(2)25-9-12-40(6)26(38(25,4)11-10-27(36)53-33-31(48)28(45)23(44)19-51-33)8-7-21-22-17-37(3,20-43)13-15-41(22,16-14-39(21,40)5)35(50)54-34-32(49)30(47)29(46)24(18-42)52-34/h7,22-34,42-49H,8-20H2,1-6H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,37+,38-,39+,40+,41-/m0/s1 |
| Smiles | C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sideroxylon Tomentosum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all