1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one
PubChem CID: 54769492
Connections displayed (default: 10).
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| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C32H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUJWFXHCPVQMHD-GFJLKBKBSA-N |
| Fcsp3 | 0.40625 |
| Logs | -3.978 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.969 |
| Compound Name | 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 644.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.770046417391306 |
| Inchi | InChI=1S/C32H36O14/c1-12(2)7-16(36)23-20(45-32-30(43)29(42)26(39)21(11-33)46-32)10-18(38)24(27(23)40)25-22-17(37)8-15(35)9-19(22)44-31(28(25)41)13-3-5-14(34)6-4-13/h3-6,8-10,12,21,25-26,28-35,37-43H,7,11H2,1-2H3/t21-,25+,26-,28+,29+,30-,31+,32-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C(C=C(C(=C1O)[C@H]2[C@@H]([C@@H](OC3=CC(=CC(=C23)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients