Fruticoside C
PubChem CID: 53355690
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| Compound Synonyms | Fruticoside C, CHEBI:67586, CHEMBL1782592, DTXSID801110387, Q27136054, (2alpha,3beta,4alpha,5alpha)-3-[(6-deoxy-alpha-L-glucopyranosyl)oxy]-2-hydroxy-4-methylergosta-7,24(28)-dien-21-oic acid, 1289417-63-5, 4alpha-methyl-2alpha-hydroxy-5alpha-ergost-7,24(28)-dien-21-oic acid-3beta-O-alpha-L-quinovopyranoside, Ergosta-7,24(28)-dien-21-oic acid, 3-[(6-deoxy-I+/--L-glucopyranosyl)oxy]-2-hydroxy-4-methyl-, (2I+/-,3I(2),4I+/-,5I+/-)- |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-hydroxy-4,10,13-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C35H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFCFMIFGAHEHCB-YOIAMOGFSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.374 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.457 |
| Compound Name | Fruticoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 604.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.388315000000002 |
| Inchi | InChI=1S/C35H56O8/c1-17(2)18(3)8-9-22(32(40)41)25-13-12-24-21-10-11-23-19(4)31(43-33-30(39)29(38)28(37)20(5)42-33)27(36)16-35(23,7)26(21)14-15-34(24,25)6/h10,17,19-20,22-31,33,36-39H,3,8-9,11-16H2,1-2,4-7H3,(H,40,41)/t19-,20-,22+,23-,24-,25+,26-,27+,28-,29+,30-,31+,33-,34-,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all