Cimigenol
PubChem CID: 16020000
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| Compound Synonyms | Cimigenol, 3779-59-7, Cimigenol [MI], UNII-SN559V4Y83, SN559V4Y83, (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol, CHEBI:37777, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-Diepoxy-9,19-cyclolanostane-3,15,25-triol, 9,19-Cyclolanostane-3,15,25-triol, 16,23:16,24-diepoxy-, (3beta,15alpha,16alpha,23R,24S)-, (23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol, 16beta,23R:16alpha,24S-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol, 22-(2-Hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol, HY-N6988, LMST01100005, AKOS040760331, 9,19-Cyclolanostane-3,15,25-triol, 16,23:16,24-diepoxy-, (3.beta.,15.alpha.,16.alpha.,23R,24S)-, DA-51912, MS-29088, CS-0101435, Q27117258, (23r,24s)-16,23-16,24-diepoxy-9,19-cyclolanostan-3beta,15alpha,25-triol, (3.BETA.,15.ALPHA.,16.ALPHA.,23R,24S)-16,23:16,24-DIEPOXY-9,19-CYCLOLANOSTANE-3,15,25-TRIOL |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNBHUROFMYCHGI-IEUUZZHOSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.41 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.108 |
| Compound Name | Cimigenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.098895800000002 |
| Inchi | InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all