Hyrtiolide
PubChem CID: 10693349
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| Compound Synonyms | hyrtiolide, (1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro(2,1-e)(2)benzofuran-3-one, (1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one, (1R,4R,5bR,11aS,13R,13aS)-1,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro(2,1-e)(2)benzofuran-3-one, (1R,4R,5bR,11aS,13R,13aS)-1,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one, CHEMBL1078884, 302324-59-0 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C25H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAQSWPYYPSDAAV-ZOBQAXMWSA-N |
| Fcsp3 | 0.88 |
| Logs | -4.554 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.084 |
| Compound Name | Hyrtiolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 418.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0433588 |
| Inchi | InChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,21,26-27,29H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,21-,23+,24-,25-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3C[C@H](C5=C4[C@@H](OC5=O)O)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