Calceolarioside C
PubChem CID: 45360240
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| Compound Synonyms | Calceolarioside C, 114217-04-8, ((2R,3S,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-4,5-dihydroxy-2-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, (2S,3R,4R,5S,6R)-6-(2-(3,4-Dihydroxyphenyl)ethoxy)-4,5-dihydroxy-2-((((2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxy)methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, (2S,3R,4R,5S,6R)-6-[2-(3,4-Dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL3632940, DTXSID501347711 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C28H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNDDBOHLMOANGU-TYGLCWKWSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.066 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.149 |
| Compound Name | Calceolarioside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5138146279069797 |
| Inchi | InChI=1S/C28H34O15/c29-15-4-1-13(9-17(15)31)3-6-21(34)43-26-20(12-41-27-24(37)22(35)19(33)11-40-27)42-28(25(38)23(26)36)39-8-7-14-2-5-16(30)18(32)10-14/h1-6,9-10,19-20,22-33,35-38H,7-8,11-12H2/b6-3+/t19-,20-,22+,23-,24-,25-,26-,27+,28-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all