Escin Ivd
PubChem CID: 6476035
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| Compound Synonyms | escin IVd, isoescine IVd, CHEMBL448282, SCHEMBL5608520, 2-Butenoic acid, 2-methyl-, (3.beta.,4.beta.,16.alpha.,21.beta.,22.alpha.)-28-(acetyloxy)-3-[[O-.beta.-D-glucopyranosyl-(1->2)-O-[.beta.-D-glucopyranosyl-(1->4)]-.beta.-D-glucopyranuronosyl]oxy]-16,21,23-trihydroxyolean-12-en-22-yl ester, (2Z)-, 22alpha-angeloyl-28-acetylprotoaescigenin-3beta-O-[beta-D-glucopyranosyl (1-2)][beta-D-glucopyranosyl (1-4)]-beta-D-glucopyranosiduronic acid |
|---|---|
| Topological Polar Surface Area | 388.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Uniprot Id | Q9YQ12 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-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-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C55H86O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBXUDMQHAYRBBM-OXPBSUTMSA-N |
| Fcsp3 | 0.8727272727272727 |
| Logs | -2.772 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.773 |
| Compound Name | Escin Ivd |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1130.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1130.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1131.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.873467800000008 |
| Inchi | InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)50(4,5)17-26-25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(60)55(26,44)22-72-24(3)59)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/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[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[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]([C@H](O8)CO)O)O)O)C)C)C)O)COC(=O)C)(C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all