Hexanorcucurbitacin F
PubChem CID: 23247204
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| Compound Synonyms | Hexanorcucurbitacin F, (2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one, (2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one, CHEMBL484847, SCHEMBL5145170, AKOS040734017, 96253-53-1 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C24H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LUCBGVQZYRKKHI-KFOIKILMSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.046 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.316 |
| Compound Name | Hexanorcucurbitacin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.491791400000001 |
| Inchi | InChI=1S/C24H36O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,14-17,19-20,26-27,29H,8-11H2,1-6H3/t14-,15+,16-,17+,19+,20-,22+,23-,24+/m1/s1 |
| Smiles | CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaeocarpus Floribundus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Ganitrus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Elaeocarpus Mastersii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Elaeocarpus Munronii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Elaeocarpus Oblongus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Elaeocarpus Ratus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Elaeocarpus Serratus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Elaeocarpus Sphaericus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Elaeocarpus Tuberculatus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all