23,24-dihydro-7beta-hydroxycucurbitacin B
PubChem CID: 44139486
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 23,24-dihydro-7beta-hydroxycucurbitacin B, ((6R)-6-hydroxy-2-methyl-5-oxo-6-((2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)heptan-2-yl) acetate, [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate, CHEMBL555020 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C32H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZVCMWXVBJUPKJ-OZTAUIRUSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 23,24-dihydro-7beta-hydroxycucurbitacin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.33 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 576.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9554074000000035 |
| Inchi | InChI=1S/C32H48O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h12,18-21,24-25,34-36,40H,10-11,13-15H2,1-9H3/t18-,19+,20+,21-,24+,25+,29+,30-,31-,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)CCC(=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@@H](C(=O)C4(C)C)O)O)C)C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients