Isorhamnetin 3-rutinoside-7-rhamnoside
PubChem CID: 44259370
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| Compound Synonyms | Isorhamnetin 3-rutinoside-7-rhamnoside, LMPK12112356 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 313.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6O))))cocccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))ccc6c=O)c%10O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O)))))))))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H42O20 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | VXNWHRNUCPQFIN-OBAONMSMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | rutinoside-7-rhamnoside of isorhamnetin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Isorhamnetin 3-rutinoside-7-rhamnoside |
| Exact Mass | 770.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.227 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 770.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-15(36)7-13(51-33-28(45)25(42)21(38)11(2)50-33)8-17(19)52-30(31)12-4-5-14(35)16(6-12)47-3/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3/t10?,11?,18?,20-,21-,22+,24-,25-,26?,27?,28?,29?,32+,33-,34-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5C([C@H]([C@H](C(O5)C)O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Senna Italica (Plant) Rel Props:Reference:ISBN:9788172362089