Isorhamnetin 3-O-alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside)
PubChem CID: 11018161
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| Compound Synonyms | isorhamnetin 3-O-alpha-L-[6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside], CHEBI:66097, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, Isorhamnetin 3-O-alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside), ((2R,3S,4S,5R,6S)-6-((2S,3R,4R,5R,6S)-2-(5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl)oxy-4,5-dihydroxy-6-methyloxan-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-(6-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)-beta-D-glucopyranosyl)-alpha-L-mannopyranoside, Q27134612 |
|---|---|
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C37H38O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NACZCQPMPCWDEE-APOKSGMJSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -4.725 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.489 |
| Compound Name | Isorhamnetin 3-O-alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.206 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 770.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.667096600000004 |
| Inchi | InChI=1S/C37H38O18/c1-15-27(43)31(47)35(55-36-32(48)30(46)28(44)24(53-36)14-50-25(42)10-5-16-3-7-18(38)8-4-16)37(51-15)54-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-5+/t15-,24+,27-,28+,30-,31+,32+,35+,36-,37-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients