Cimigenol xyloside
PubChem CID: 16088242
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cimigenoside, 27994-11-2, Cimigenol xyloside, Cimigoside, Cimigenoside xyloside, CIMICIFUGOL XYLOSIDE, UNII-1CW26VCP4H, 1CW26VCP4H, DTXSID0033334, CHEBI:70246, (2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-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]tetracosan-9-yl]oxy]oxane-3,4,5-triol, beta-D-Xylopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl, CiMigenol 3-beta-D-xylopyranoside, CHEMBL218613, DTXCID101333859, cimigenol-3-O-beta-D-xylopyranoside, Tox21_200929, AKOS030573698, MC44390, NCGC00258483-01, .beta.-D-Xylopyranoside, (3.beta.,15.alpha.,16.alpha.,23R,24S)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl, DA-62321, CAS-27994-11-2, CIMIGENOL 3-O-.BETA.-D-XYLOPYRANOSIDE, Cimigenol 3-O-?-D-xylopyranoside, Cimicifugol xyloside, Q27138585, CIMIGENOL-3-O-beta-D-XYLOSIDE (24S) (CONSTITUENT OF BLACK COHOSH), CIMIGENOL-3-O-.BETA.-D-XYLOSIDE (24S) (CONSTITUENT OF BLACK COHOSH) [DSC] |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC34CC35CCC3C(CC67CCC(CCC36)C7)C5CCC4C2)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids, Cycloartane triterpenoids |
| Deep Smiles | O[C@H][C@H]O)CO[C@H][C@@H]6O))O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)[C@@H]O)[C@@][C@@H]5[C@H]C)C[C@@H]O6)[C@H]O7)CO)C)C))))))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-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]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H56O9 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 |
| Inchi Key | BTPYUWOBZFGKAI-XYGBCAHESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cimigenol-3-o-beta-d-xylopyranoside, cimigenol-xyloside, cimigenoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CO[C@H](C)OC, C[C@@]1(C)OCCO1 |
| Compound Name | Cimigenol xyloside |
| Exact Mass | 620.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 620.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/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@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12579955 - 2. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279