CID 192606
PubChem CID: 192606
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| Compound Synonyms | Cimigenol-3-O-xylopyranosyl-3-xylpyranoside, DTXSID80934571, beta-D-Xylopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl 3-O-beta-D-xylopyranosyl-, (2S,3R,4S,5R)-2-{[(2S,3R,4S,5R)-3,5-DIHYDROXY-2-{[(2R,3S,17R,18R,19R)-2-HYDROXY-22-(2-HYDROXYPROPAN-2-YL)-3,8,8,17,19-PENTAMETHYL-23,24-DIOXAHEPTACYCLO[19.2.1.0(1),(1)?.0(3),(1)?.0?,(1)?.0?,(1)(2).0(1)(2),(1)?]TETRACOSAN-9-YL]OXY}OXAN-4-YL]OXY}OXANE-3,4,5-TRIOL, 13-Hydroxy-11-(2-hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-5H-10,12a-epoxycyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl 3-O-pentopyranosylpentopyranoside |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(2R,3S,17R,18R,19R)-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]oxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C40H64O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQXVWSGUAKXSLO-WQYAHHOZSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.864 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.368 |
| Compound Name | CID 192606 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 752.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5453218000000035 |
| Inchi | InChI=1S/C40H64O13/c1-18-14-21-30(35(4,5)47)53-40(52-21)29(18)36(6)12-13-39-17-38(39)11-10-24(34(2,3)22(38)8-9-23(39)37(36,7)33(40)46)50-32-27(45)28(20(42)16-49-32)51-31-26(44)25(43)19(41)15-48-31/h18-33,41-47H,8-17H2,1-7H3/t18-,19-,20-,21?,22?,23?,24?,25+,26-,27-,28+,29-,30?,31+,32+,33-,36-,37-,38?,39?,40?/m1/s1 |
| Smiles | C[C@@H]1CC2C(OC3([C@H]1[C@]4(CCC56CC57CCC(C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)C)O2)C(C)(C)O |
| 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