12-Deacetyl-12-epi-19-deoxyscalarin
PubChem CID: 10572244
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| Compound Synonyms | CHEMBL250263, 12-deacetyl-12-epi-19-deoxyscalarin, 12-epi-O-deacetyl-19-deoxyscalarin, BDBM50226463, 25-dehydroxy-12-epi-deacetylscalarin, 12-O-deacetyl-12-epi-19-deoxyscalarin, 12-O-deacetyl-25-deoxy-12-episcalarin, (5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[2,1-c]furan-3(5bH)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q96RI1, n.a. |
| Iupac Name | (5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Target Id | NPT540 |
| Xlogp | 6.2 |
| Molecular Formula | C25H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJAQPGLKAWWKLX-JBPGZYRBSA-N |
| Fcsp3 | 0.88 |
| Logs | -4.642 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.304 |
| Compound Name | 12-Deacetyl-12-epi-19-deoxyscalarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 386.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.142771200000002 |
| Inchi | InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-28-21(15)27)25(18,5)20(26)13-19(23)24/h7,16-20,26H,6,8-14H2,1-5H3/t16-,17-,18-,19+,20+,23-,24-,25+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4COC5=O)C)O)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Adinocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pimpinella Aurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all