Plumerubroside
PubChem CID: 44257126
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| Compound Synonyms | Plumerubroside, LMPK12020144 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OCCO[C@@H]OcccOC))ccc6C[C@H]O)[C@H]O6)cccOC))ccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4S,5S)-2-[[(2R,3S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O12 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3c(OC4CCCCO4)cccc3O2)cc1 |
| Inchi Key | IBKHAIJVZGYPDV-AEHBIEOASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | (2r,3s)-3,4'-dihydroxy-7-3',5'-trimethoxyflavan-5-o-β-d-glucopyranoside (plumerubroside), plumerubroside |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Plumerubroside |
| Exact Mass | 510.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 510.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H30O12/c1-31-11-6-14-12(15(7-11)35-24-22(30)21(29)20(28)18(9-25)36-24)8-13(26)23(34-14)10-4-16(32-2)19(27)17(5-10)33-3/h4-7,13,18,20-30H,8-9H2,1-3H3/t13-,18?,20+,21-,22?,23+,24+/m0/s1 |
| Smiles | COC1=CC2=C(C[C@@H]([C@H](O2)C3=CC(=C(C(=C3)OC)O)OC)O)C(=C1)O[C@H]4C([C@H]([C@@H](C(O4)CO)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 Plumeria Rubra (Plant) Rel Props:Reference:ISBN:9788172361150