Isorhamnetin 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranoside
PubChem CID: 5487249
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| Compound Synonyms | 107740-46-5, Isorhamnetin 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranoside, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, Keioside, i-Rha-gal, Isorhamnetin 3-robinobioside, 62249-59-6, Isorhamnetin-Rha-Gal, MEGxp0_000109, CHEMBL4536358, SCHEMBL15773535, ACon0_001014, ACon1_000130, DTXSID70148226, AKOS040734634, NCGC00180851-01, Isorhamnetin-3-Galactoside-6''-Rhamnoside, BRD-K30788832-001-01-1, Q63395232, 4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C28H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIDGLYUNOUKLBM-ZLADREHTSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -3.534 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.128 |
| Compound Name | Isorhamnetin 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.549088509090913 |
| Inchi | InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Chamissonis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Calicotome Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hypericum Jovis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Source_db:cmaup_ingredients