3-O-[alpha-L-arabinopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl oleanolic acid
PubChem CID: 10795385
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| Compound Synonyms | CHEBI:67798, 3-O-[alpha-L-arabinopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl oleanolic acid, CHEMBL1765593, Q27136276, (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 204.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C43H69NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBMJMOODCJFAET-NLZUOQEQSA-N |
| Fcsp3 | 0.9069767441860463 |
| Logs | -3.288 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.631 |
| Compound Name | 3-O-[alpha-L-arabinopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl oleanolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 791.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 791.482 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 792.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.896723999999999 |
| Inchi | InChI=1S/C43H69NO12/c1-22(45)44-30-33(49)32(48)26(21-54-36-34(50)31(47)25(46)20-53-36)55-35(30)56-29-12-13-40(6)27(39(29,4)5)11-14-42(8)28(40)10-9-23-24-19-38(2,3)15-17-43(24,37(51)52)18-16-41(23,42)7/h9,24-36,46-50H,10-21H2,1-8H3,(H,44,45)(H,51,52)/t24-,25-,26+,27-,28+,29-,30+,31-,32+,33+,34+,35-,36-,40-,41+,42+,43-/m0/s1 |
| Smiles | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Inundata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all