Glinoside A
PubChem CID: 49799801
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| Compound Synonyms | GLINOSIDE A, (3R,3aR,4S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-((2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydrocyclopenta(a)chrysen-9-one, (3R,3aR,4S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-one, CHEMBL1171461 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3R,3aR,4S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C35H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVMLNCJTSINJFE-CJGWCDRFSA-N |
| Fcsp3 | 0.9714285714285714 |
| Logs | -3.563 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.356 |
| Compound Name | Glinoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 622.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.129008000000002 |
| Inchi | InChI=1S/C35H58O9/c1-29(2)21-9-12-33(7)22(31(21,5)11-10-23(29)38)15-18(36)26-32(6)13-14-35(42,30(3,4)41)27(32)20(16-34(26,33)8)44-28-25(40)24(39)19(37)17-43-28/h18-22,24-28,36-37,39-42H,9-17H2,1-8H3/t18?,19-,20+,21+,22-,24-,25+,26-,27+,28-,31+,32-,33-,34-,35-/m1/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC([C@H]4[C@]3(C[C@@H]([C@H]5[C@@]4(CC[C@@]5(C(C)(C)O)O)C)O[C@@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O)C)O)C)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glinus Lotoides (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Glinus Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Reference: