Isoescine IVf
PubChem CID: 6476037
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoescine IVf, escin IVf, CHEMBL503158, SCHEMBL5608569, 2-Butenoic acid, 2-methyl-, (3.beta.,4.beta.,16.alpha.,21.beta.,22.alpha.)-3-[[O-.beta.-D-glucopyranosyl-(1->2)-O-[.beta.-D-glucopyranosyl-(1->4)]-.beta.-D-glucopyranuronosyl]oxy]-16,21,22,23-tetrahydroxyolean-12-en-28-yl ester, (2Z)-, 28-angeloylprotoaescigenin-3beta-O-[beta-D-glucopyranosyl (1-2)][beta-D-glucopyranosyl (1-4)]-beta-D-glucopyranosiduronic acid |
|---|---|
| Topological Polar Surface Area | 382.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| 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)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-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 | -0.5 |
| Molecular Formula | C53H84O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLCOBYJIGZMEEB-NZMKYMEGSA-N |
| Fcsp3 | 0.8867924528301887 |
| Logs | -2.62 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.712 |
| Compound Name | Isoescine IVf |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1088.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1088.54 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1089.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.385738400000006 |
| Inchi | InChI=1S/C53H84O23/c1-9-22(2)44(69)70-21-53-24(16-48(3,4)41(65)42(53)66)23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(53)57)73-47-39(75-46-36(63)34(61)32(59)26(19-55)72-46)37(64)38(40(76-47)43(67)68)74-45-35(62)33(60)31(58)25(18-54)71-45/h9-10,24-42,45-47,54-66H,11-21H2,1-8H3,(H,67,68)/b22-9-/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OC[C@@]12[C@@H](C[C@@]3(C(=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@@H]1CC([C@H]([C@@H]2O)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