Dicliripariside C
PubChem CID: 44257592
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| Compound Synonyms | Dicliripariside C, 6,8-Dihydroxy-7,4'-dimethoxyflavone 6-rutinoside, CHEBI:192928, LMPK12110079, 8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C29H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBRCWLXDYZVRRR-XIQVQKBNSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -3.757 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.037 |
| Compound Name | Dicliripariside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 622.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2881621090909134 |
| Inchi | InChI=1S/C29H34O15/c1-11-19(31)21(33)23(35)28(41-11)40-10-18-20(32)22(34)24(36)29(44-18)43-17-8-14-15(30)9-16(12-4-6-13(38-2)7-5-12)42-26(14)25(37)27(17)39-3/h4-9,11,18-24,28-29,31-37H,10H2,1-3H3/t11?,18?,19-,20+,21?,22-,23-,24?,28+,29+/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C=C(O4)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicliptera Riparia (Plant) Rel Props:Source_db:cmaup_ingredients