5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 52931497
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Scillarenin 3-O-rhamnoside, Proscillaridin A, 3-O-(alpha-L-rhamnopyranosyl)-3beta,14beta-dihydroxybufa-4,20,22-trienolide, SCHEMBL644064, LMST01130008 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C30H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYEJFUXQJGHEQK-VHQBXUGUSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.879 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.048 |
| Compound Name | 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.80952170526316 |
| Inchi | InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24-,25-,26?,27-,28-,29+,30-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all