25-Deacetylcucurbitacin A
PubChem CID: 44139607
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| Compound Synonyms | 25-deacetylcucurbitacin A, 1135141-77-3, (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione, (2S,8S,9R,10R,13R,14S,16R,17R)-17-((E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthrene-3,11-dione, CHEMBL562242, HY-N12473, DA-49351, CS-0908979 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C30H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKDAUZWGYVOSGH-BMNJEBDFSA-N |
| Fcsp3 | 0.7666666666666667 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 25-Deacetylcucurbitacin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.304 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 532.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6882788000000026 |
| Inchi | InChI=1S/C30H44O8/c1-25(2,37)11-10-21(34)29(7,38)23-19(33)13-27(5)20-9-8-16-17(12-18(32)24(36)26(16,3)4)30(20,15-31)22(35)14-28(23,27)6/h8,10-11,17-20,23,31-33,37-38H,9,12-15H2,1-7H3/b11-10+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 |
| Smiles | C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients