Calotropone
PubChem CID: 70680255
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| Compound Synonyms | calotropone, CHEBI:65568, 12beta-O-benzoyl-3beta,14beta,17beta-trihydroxypregnane-20-one, 12beta-benzoyloxy-3beta,14beta,17beta-trihydroxypregnane-20-one, 3beta,14beta,17-trihydroxy-20-oxo-17alpha-pregn-5-en-12beta-yl benzoate, (3beta,12beta,14beta,17alpha)-3,14,17-trihydroxy-20-oxopregn-5-en-12-yl benzoate, CHEMBL4077668, Q27134023 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | LFDIXHMYXFFMFD-QQYZDZQSSA-N |
| Fcsp3 | 0.6428571428571429 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | Calotropone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.251 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.6 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.451446235294118 |
| Inchi | InChI=1S/C28H36O6/c1-17(29)27(32)13-14-28(33)21-10-9-19-15-20(30)11-12-25(19,2)22(21)16-23(26(27,28)3)34-24(31)18-7-5-4-6-8-18/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21+,22-,23+,25-,26+,27+,28-/m0/s1 |
| Smiles | CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C5=CC=CC=C5)C)O)O |
| Xlogp | 2.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H36O6 |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Gigantea (Plant) Rel Props:Source_db:npass_chem_all