alpha-L-Mannopyranoside, 3,4-dihydro-4,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl-
PubChem CID: 156804
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| Compound Synonyms | 76520-51-9, Leucodelphinidin-3-O-alpha-L-rhamnopyranoside, alpha-L-Mannopyranoside, 3,4-dihydro-4,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl-, DTXSID60997886, 4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 6-deoxy-4-O-hexopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 289.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CC4CCCCC4CC3C3CCCCC3)CC2)CC1 |
| Np Classifier Class | Flavan-3-ols, Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | OCCOCOCCC)OCCC6O))O))OCCOccC6O))cO)ccc6)O)))))))cccO)ccc6)O))O)))))))))))))CCC6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCC(OC3CCCCO3)CO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O17 |
| Scaffold Graph Node Bond Level | c1ccc(C2Oc3ccccc3CC2OC2CCC(OC3CCCCO3)CO2)cc1 |
| Inchi Key | LTQCWUJVAPKOBF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | leucodelphinidin-3-o-alpha-l-rhamnopyranoside, leucodelphinidin-3-o-alpha-lrhamnopyranoside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)OC, cO, cOC |
| Compound Name | alpha-L-Mannopyranoside, 3,4-dihydro-4,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl- |
| Exact Mass | 630.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.18 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 630.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H34O17/c1-7-23(43-27-21(38)19(36)17(34)14(6-28)42-27)20(37)22(39)26(40-7)44-25-18(35)15-10(30)4-9(29)5-13(15)41-24(25)8-2-11(31)16(33)12(32)3-8/h2-5,7,14,17-39H,6H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O)OC5C(C(C(C(O5)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 Acacia Leucophloea (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Prosopis Chilensis (Plant) Rel Props:Reference:ISBN:9788185042114