Cimicifugoside H-4
PubChem CID: 10008346
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| Compound Synonyms | Cimicifugoside H-4, Neocimiside, Cimicifugoside H 4, Cimicifugoside H-4, (-)-, UNII-T7K492IN8C, T7K492IN8C, 161097-79-6, Foetidinol-3-o-beta-D-xylopyranoside, (1S,2S,4R,5R,6R,9R,10R,12R,16R,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one, FOETIDINOL-3-O-.BETA.-D-XYLOPYRANOSIDE, Q27289776 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2S,4R,5R,6R,9R,10R,12R,16R,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C32H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAOFACFLIBLCBM-UKBVKWQQSA-N |
| Fcsp3 | 0.90625 |
| Logs | -3.676 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.11 |
| Compound Name | Cimicifugoside H-4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.794007400000003 |
| Inchi | InChI=1S/C32H48O9/c1-15-10-16(33)25(38)32(39)13-29(5)19-7-6-18-27(2,3)21(41-26-23(37)22(36)17(34)12-40-26)8-9-30(18)14-31(19,30)20(35)11-28(29,4)24(15)32/h7,15,17-18,20-26,34-39H,6,8-14H2,1-5H3/t15-,17-,18+,20+,21+,22+,23-,24-,25+,26+,28-,29+,30-,31+,32-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@H]([C@@]2([C@H]1[C@]3(C[C@@H]([C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)O)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 - 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