5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 11968407
Connections displayed (default: 10).
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| 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 | 10.0 |
| Iupac Name | 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C29H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGOGPLIYSKLAJZ-GVSGZQIYSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -3.92 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.611 |
| Compound Name | 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| 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 | -2.6346621090909133 |
| Inchi | InChI=1S/C29H34O15/c1-11-19(30)23(34)25(36)28(42-11)41-10-17-21(32)24(35)26(37)29(44-17)43-16-8-15-18(22(33)27(16)39-3)20(31)14(9-40-15)12-4-6-13(38-2)7-5-12/h4-9,11,17,19,21,23-26,28-30,32-37H,10H2,1-3H3/t11-,17+,19+,21+,23+,24-,25+,26+,28+,29+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)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 Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients