Palbinone
PubChem CID: 9841735
Connections displayed (default: 10).
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| Compound Synonyms | Palbinone, 139954-00-0, (-)-Palbinone, TXG6F287LT, CHEBI:69584, (3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione, (3S,5R,8R,9R,10S,14S)-3,17-DIHYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9-HEXAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-15,16-DIONE, 18-Norandrosta-11,13(17)-diene-15,16-dione, 3,17-dihydroxy-4,4,8,14-tetramethyl-, (3beta,5alpha)-, HY-N3115, AKOS040733950, FS-8612, DA-76558, CS-0023289, Q27137926, (3.BETA.,5.ALPHA.)-3,17-DIHYDROXY-4,4,8,14-TETRAMETHYL-18-NORANDROSTA-11,13(17)-DIENE-15,16-DIONE, (3s,5r,8r,9r,10s,14s)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro1h-cyclopenta[a]phenanthrene-15,16-dione, 18-NORANDROSTA-11,13(17)-DIENE-15,16-DIONE, 3,17-DIHYDROXY-4,4,8,14-TETRAMETHYL-, (3.BETA.,5.ALPHA.)- |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P07943 |
| Iupac Name | (3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIAKLFLISZCITK-PPAUHQMUSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.442 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.206 |
| Compound Name | Palbinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.387263600000001 |
| Inchi | InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C(C(=O)C(=O)[C@]43C)O)C)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all