5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 52931495
Connections displayed (default: 10).
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| Compound Synonyms | Glucoproscillaridin A, SCILLAREN A, SCHEMBL4945502, LMST01130005 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-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 | 0.3 |
| Molecular Formula | C36H52O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXJOCELNFPGKIV-RJFIWVDJSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -3.102 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.135 |
| Compound Name | 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-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 | 692.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.341 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 692.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.588866044897963 |
| Inchi | InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17?,20-,21+,22-,23+,24?,26+,27-,28+,29?,30?,31-,32-,33-,34-,35+,36-/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[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients