Yuchasaponin A
PubChem CID: 25232481
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| Compound Synonyms | Yuchasaponin A, CHEMBL2087228 |
|---|---|
| Topological Polar Surface Area | 447.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 92.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2760.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(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-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C64H100O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWOHZWYDIQDYSO-CAMGZPBRSA-N |
| Fcsp3 | 0.859375 |
| Logs | -1.76 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.249 |
| Compound Name | Yuchasaponin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1316.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1316.64 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1317.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.809451199999993 |
| Inchi | InChI=1S/C64H100O28/c1-13-25(3)53(81)91-50-51(92-54(82)26(4)14-2)64(24-67)29(21-59(50,6)7)28-15-16-33-61(10)19-18-34(60(8,9)32(61)17-20-62(33,11)63(28,12)48(77)49(64)78)86-58-47(90-56-42(75)39(72)36(69)30(22-65)84-56)44(43(76)45(88-58)52(79)80)87-57-46(40(73)37(70)31(23-66)85-57)89-55-41(74)38(71)35(68)27(5)83-55/h13-15,27,29-51,55-58,65-78H,16-24H2,1-12H3,(H,79,80)/b25-13+,26-14+/t27-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49+,50-,51-,55-,56-,57-,58+,61-,62+,63-,64-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=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]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C/C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all