Isorhamnetin 3-gentiotrioside
PubChem CID: 44259361
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| Compound Synonyms | Isorhamnetin 3-gentiotrioside, LMPK12112346 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC(CCC3CCCCC3)C2)C1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCO[C@@H]OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))CC[C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCC(COC3CCCCO3)O2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H42O22 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | ZOBQEZZXFJUSHG-WCFHUJMLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | isorhamnetin-3-gentiotrioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Isorhamnetin 3-gentiotrioside |
| Exact Mass | 802.217 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.217 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 802.7 |
| 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/C34H42O22/c1-49-14-4-10(2-3-12(14)37)30-31(23(42)19-13(38)5-11(36)6-15(19)52-30)56-34-29(48)26(45)22(41)18(55-34)9-51-33-28(47)25(44)21(40)17(54-33)8-50-32-27(46)24(43)20(39)16(7-35)53-32/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16?,17?,18?,20-,21-,22-,24+,25+,26?,27?,28?,29?,32-,33-,34+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](C(O5)CO[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)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 Tribulus Terrestris (Plant) Rel Props:Reference:ISBN:9788190595216