1-[3-[(2S,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
PubChem CID: 54769704
Connections displayed (default: 10).
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| Topological Polar Surface Area | 267.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-[3-[(2S,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | True |
| Molecular Formula | C32H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCLBDWCAWGPSLA-GFJLKBKBSA-N |
| Fcsp3 | 0.40625 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 1-[3-[(2S,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.205 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 660.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 660.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.636279255319152 |
| Inchi | InChI=1S/C32H36O15/c1-11(2)5-16(37)23-20(46-32-30(44)29(43)26(40)21(10-33)47-32)9-18(39)24(27(23)41)25-22-17(38)7-13(34)8-19(22)45-31(28(25)42)12-3-4-14(35)15(36)6-12/h3-4,6-9,11,21,25-26,28-36,38-44H,5,10H2,1-2H3/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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients