Kaempferol 4'-rutinoside
PubChem CID: 71600048
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| Compound Synonyms | Kaempferol 4'-rutinoside, CHEMBL2336772, 3,5,7-trihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyphenyl]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3,5,7-trihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTBNRFPZTCXMTF-QETNVOEASA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.394 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.15 |
| Compound Name | Kaempferol 4'-rutinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.460641161904765 |
| Inchi | InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(39-9)38-8-15-18(31)21(34)24(37)27(42-15)40-12-4-2-10(3-5-12)25-22(35)19(32)16-13(29)6-11(28)7-14(16)41-25/h2-7,9,15,17-18,20-21,23-24,26-31,33-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,24+,26+,27+/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=CC=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Evolvulus Alsinoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all