Cimicifugoside H1
PubChem CID: 15241163
Connections displayed (default: 10).
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| Compound Synonyms | Cimicifugoside H1, Cimicifugoside H-1, 163046-73-9, Cimifugoside H-1, C3LF0ZYD3S, UNII-C3LF0ZYD3S, (1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one, Cimicifugoside H1 (constituent of Black cohosh) [DSC], 9,19-Cyclolanost-7-ene-16,23-dione, 24,25-epoxy-11-hydroxy-3-(beta-D- xylopyranosyloxy)-, (3beta,11beta,24R)-, C35H52O9, HY-N9331, AKOS040760328, FC65596, DA-51911, MS-30752, CS-0159472, E88665, Cimicifugoside H1 (constituent of Black cohosh), C3LF0ZYD3S, Cimicifugoside H 1, Cimifugoside H-1, Q27275149, 9,19-CYCLOLANOST-7-ENE-16,23-DIONE, 24,25-EPOXY-11-HYDROXY-3-(.BETA.-D- XYLOPYRANOSYLOXY)-, (3.BETA.,11.BETA.,24R)-, 9,19-CYCLOLANOST-7-ENE-16,23-DIONE, 24,25-EPOXY-11-HYDROXY-3-(beta-D-XYLOPYRANOSYLOXY)-, (3beta,11beta,24R)- |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C35H52O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYBFXJMIKJNNAJ-GLWILYKISA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -4.272 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.798 |
| Compound Name | Cimicifugoside H1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.389510400000003 |
| Inchi | InChI=1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1 |
| Smiles | C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C |
| 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