3-[(2R,3S,4R,5S,6S)-6-[[(2S,3S,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 162985675
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | YZCAVCYYHPLAIN-GNKNDYOOSA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Compound Name | 3-[(2R,3S,4R,5S,6S)-6-[[(2S,3S,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.216 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 740.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(2R,3S,4R,5S,6S)-6-[[(2S,3S,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.4938091076923135 |
| Inchi | InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)32(47-10)51-28-11(2)48-31(27(45)24(28)42)46-9-17-20(38)23(41)26(44)33(50-17)52-30-21(39)18-15(36)7-14(35)8-16(18)49-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,22+,23-,24-,25+,26+,27+,28+,31+,32-,33-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)C)O)O)O |
| Xlogp | -2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C33H40O19 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Fangshanense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sesamoides Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vasconcellea Cundinamarcensis (Plant) Rel Props:Source_db:cmaup_ingredients