Canangafruiticoside E
PubChem CID: 90676280
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| Compound Synonyms | Canangafruiticoside E, 1246504-96-0, ((1S,3S,4S)-4-formyl-3-hydroxy-4-((Z)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyethenyl)cyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL3262194, DTXSID201314789 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C25H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRPQSBLZOWCYLI-ZUTDVGCPSA-N |
| Fcsp3 | 0.52 |
| Logs | -1.735 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.318 |
| Compound Name | Canangafruiticoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 524.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6276178000000003 |
| Inchi | InChI=1S/C25H32O12/c26-11-18-21(32)22(33)23(34)24(37-18)35-8-7-25(13-27)6-5-15(10-19(25)30)12-36-20(31)4-2-14-1-3-16(28)17(29)9-14/h1-4,7-9,13,15,18-19,21-24,26,28-30,32-34H,5-6,10-12H2/b4-2+,8-7-/t15-,18+,19-,21+,22-,23+,24+,25+/m0/s1 |
| Smiles | C1C[C@@]([C@H](C[C@H]1COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)(/C=C\O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all