Taibaienoside I
PubChem CID: 54584223
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| Compound Synonyms | Taibaienoside I, CHEBI:67974, butyl (2S,3S,4R,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylate, butyl (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate, CHEMBL1773981, Q27136459, 3-O-(alpha-L-Arabinofuranosyl(1-4)-6'-O-N-butyl-beta-D-glucuronopyranosyl)oleanolic acid-28-O-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | butyl (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C51H82O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHJOAMACTMVVSI-INNZOIJBSA-N |
| Fcsp3 | 0.9215686274509804 |
| Logs | -4.305 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.773 |
| Compound Name | Taibaienoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 982.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 982.55 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 983.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.777533800000005 |
| Inchi | InChI=1S/C51H82O18/c1-9-10-21-63-41(61)40-39(67-42-36(58)33(55)28(24-53)64-42)35(57)38(60)44(68-40)66-31-14-15-48(6)29(47(31,4)5)13-16-50(8)30(48)12-11-25-26-22-46(2,3)17-19-51(26,20-18-49(25,50)7)45(62)69-43-37(59)34(56)32(54)27(23-52)65-43/h11,26-40,42-44,52-60H,9-10,12-24H2,1-8H3/t26-,27+,28-,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+,48-,49+,50+,51-/m0/s1 |
| Smiles | CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[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@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all