21-Angeloyl-protoaescigenin
PubChem CID: 46888299
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| Compound Synonyms | CHEMBL1095017, 21-Angeloyl-protoaescigenin, BDBM50317517, HY-N13115, 21-O-Angeloy-3beta,16alpha,22alpha,24,28-pentahydroxyolean-12-ene |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | P11388, P11387 |
| Iupac Name | [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C35H56O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVFCKHLBNXUAAD-AVTDRASNSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.174 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.623 |
| Compound Name | 21-Angeloyl-protoaescigenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.403 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.776921200000004 |
| Inchi | InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)35(19-37)22(16-30(28,3)4)21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(35)39/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-/t22-,23+,24+,25-,26+,27-,28-,31-,32+,33+,34+,35-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([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)C)[C@@H]2CC1(C)C)C)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all