Colocynthoside A
PubChem CID: 16216752
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Colocynthoside A, 903588-40-9, ((E,6R)-6-((7S,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta(a)phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl) acetate, [(E,6R)-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate, CHEMBL4203865, AKOS040734121 |
|---|---|
| Topological Polar Surface Area | 238.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(E,6R)-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C38H54O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJTYFWONTVLZJR-NKYHUVJXSA-N |
| Fcsp3 | 0.7368421052631579 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Colocynthoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.351 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 734.351 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 734.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.009883200000003 |
| Inchi | InChI=1S/C38H54O14/c1-17(40)52-33(2,3)11-10-24(43)38(9,49)30-21(42)14-35(6)29-20(41)12-18-19(37(29,8)25(44)15-36(30,35)7)13-22(31(48)34(18,4)5)50-32-28(47)27(46)26(45)23(16-39)51-32/h10-13,19-21,23,26-30,32,39,41-42,45-47,49H,14-16H2,1-9H3/b11-10+/t19-,20+,21-,23-,26-,27+,28-,29+,30+,32-,35+,36-,37-,38+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)C)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients