Scalarolide
PubChem CID: 21628590
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Scalarolide, 12beta-hydroxyscalar-17-en-20,19-olide, (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro(1,2-g)(2)benzofuran-1-one, (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one, (5bR,11aS,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro(1,2-g)(2)benzofuran-1-one, (5bR,11aS,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one, CHEMBL1078962, 75266-23-8 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Is Pains | False |
| Molecular Formula | C25H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMYCKOLKWHMLJO-KEQYAELCSA-N |
| Fcsp3 | 0.88 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Scalarolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.282 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 386.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 386.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.010471200000001 |
| Inchi | InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h16-19,26H,6-14H2,1-5H3/t16-,17-,18+,19+,23-,24-,25+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@]4([C@H]2CCC5=C4C(=O)OC5)C)O)(CCCC3(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Adinocephala (Plant) Rel Props:Source_db:cmaup_ingredients