Cimiracemoside I
PubChem CID: 21591917
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| Compound Synonyms | cimiracemoside I, UNII-97U55D891F, 97U55D891F, 473554-73-3, 7-Dehydro-23-epi-12,26-dideoxyacteol-3-o-beta-D-xylopyranoside, beta-D-Xylopyranoside, (3beta,16beta,23S,24S,25S)-16,23:23,26:24,25-triepoxy-9,19-cyclolanost-7-en-3-yl, Q27272039, 7-DEHYDRO-23-EPI-12,26-DIDEOXYACTEOL-3-O-.BETA.-D-XYLOPYRANOSIDE, .BETA.-D-XYLOPYRANOSIDE, (3.BETA.,16.BETA.,23S,24S,25S)-16,23:23,26:24,25-TRIEPOXY-9,19-CYCLOLANOST-7-EN-3-YL |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(1S,1'R,4S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C35H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZLZHFMMPIVMNA-GGKBUSOCSA-N |
| Fcsp3 | 0.9428571428571428 |
| Logs | -4.945 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.952 |
| Compound Name | Cimiracemoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 600.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.852116600000004 |
| Inchi | InChI=1S/C35H52O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h8,18-21,23-28,36-38H,7,9-17H2,1-6H3/t18-,19-,20+,21+,23+,24+,25+,26-,27+,28+,30-,31+,32+,33-,34+,35+/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H]3[C@@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5(CC[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 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