3',4',5,7-tetrahydroxy-3-methoxyflavone-7-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside
PubChem CID: 5495544
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| Compound Synonyms | 3',4',5,7-tetrahydroxy-3-methoxyflavone-7-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside, CHEBI:68349, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(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]oxychromen-4-one, CHEMBL447014, DTXSID801103528, 125206-11-3, Q27136847, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(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]oxy-chromen-4-one, 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-, 7-[[6-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-4H-1-benzopyran-4-one |
|---|---|
| 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 | 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(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]oxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Is Pains | True |
| Molecular Formula | C28H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUOSBMABMJBMGX-ZLEZCFKXSA-N |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 3',4',5,7-tetrahydroxy-3-methoxyflavone-7-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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(44-16)42-11-6-14(31)17-15(7-11)43-25(26(39-2)20(17)34)10-3-4-12(29)13(30)5-10/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=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepisorus Contortus (Plant) Rel Props:Source_db:cmaup_ingredients