Escin
PubChem CID: 16211024
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| Compound Synonyms | Escin, beta-Escin, Aescin, 6805-41-0, AESCINE, 11072-93-8, MLS002695979, MFCD00076054, SMR000127404, (2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(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, b-escin, Escin, Aesculus, ?-Aescin, Beta-Aescin, tech., Sodium Aescinate,(S), Aescin, 98%, Escin, >=95%, powder, Beta-Aescin, technical grade, CHEMBL1875956, BDBM80094, AXNVHPCVMSNXNP-YSYFQUGBSA-N, cid_16211024, AKOS015894943, OA07948, OA10870, AS-15594, MLS-0442920.0001 |
|---|---|
| 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 | 19.0 |
| Uniprot Id | P35414, P51684, P32302 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(4S,6bS,8R,9R)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(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-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT1109, NPT1110, NPT1111 |
| Xlogp | 0.7 |
| Molecular Formula | C55H86O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXNVHPCVMSNXNP-YSYFQUGBSA-N |
| Fcsp3 | 0.8727272727272727 |
| Logs | -3.04 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.566 |
| Compound Name | Escin |
| 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 | -6.219967799999997 |
| Inchi | InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)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(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,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?/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC1[C@@H](C2([C@@H](C[C@@]3(C(=CCC4C3(CCC5C4(CCC([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)C2CC1(C)C)C)O)CO)OC(=O)C |
| 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