8-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 9986123
Connections displayed (default: 10).
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 8-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C29H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHVILAPISRBLSH-LGXWLJCFSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -4.411 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.239 |
| Compound Name | 8-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 606.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4220262372093058 |
| Inchi | InChI=1S/C29H34O14/c1-12-19(30)22(33)24(35)28(41-12)40-11-18-21(32)23(34)25(36)29(43-18)42-17-9-8-15-20(31)16(10-39-26(15)27(17)38-3)13-4-6-14(37-2)7-5-13/h4-10,12,18-19,21-25,28-30,32-36H,11H2,1-3H3/t12-,18-,19-,21-,22+,23+,24+,25-,28+,29-/m1/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(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)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