Cimicifugoside H-2
PubChem CID: 10100589
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| Compound Synonyms | Cimicifugoside H-2, Cimicifugoside H 2, 161097-77-4, Cimicifugoside H2, Cimicifugoside H-2, (-)-, UNII-CS0JEH28E6, CS0JEH28E6, (1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-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, 9,19-Cyclolanost-7-ene-16,23-dione, 11,24,25-trihydroxy-3-(beta-D-xylopyranosyloxy)-, (3beta,11beta,24R)-, 9,19-CYCLOLANOST-7-ENE-16,23-DIONE, 11,24,25-TRIHYDROXY-3-(.BETA.-D-XYLOPYRANOSYLOXY)-, (3.BETA.,11.BETA.,24R)-, (1S,3R,6S,8R,12R,15R,16R,18S)-15-((2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-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, CHEBI:184035, C35H54O10, AKOS040760329, FC65597, DA-62318, Cimicifugoside H-2\, (-)-, UNII-CS0JEH28E6, Q27275729 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-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 | 0.8 |
| Molecular Formula | C35H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUNYLGIAMKNXMN-GLWILYKISA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -3.284 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.944 |
| Compound Name | Cimicifugoside H-2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.805203400000003 |
| Inchi | InChI=1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,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](C(C)(C)O)O)[C@H]1C(=O)C[C@@]2([C@@]1(C[C@@H]([C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C |
| Nring | 6.0 |
| 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