Isolariciresinol 9'-beta-D-glucopyranoside
PubChem CID: 180275
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| Compound Synonyms | Isolariciresinol 9'-beta-D-glucopyranoside, Isolariciresinol 9-O-beta-D-glucopyranoside, beta-D-Glucopyranoside, (1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2-naphthalenyl)methyl, (1S-(1alpha,2beta,3alpha))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2C2CCCCC2)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OC[C@@H]CcccOC))ccc6[C@@H]C%10COC))O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))cccccc6)OC)))O))))))))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | C1CCC(C2C3CCCCC3CCC2C2CCCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O11 |
| Scaffold Graph Node Bond Level | c1ccc(C2c3ccccc3CCC2C2CCCCO2)cc1 |
| Inchi Key | VRDFUQQTQIRXIH-NTECBOFFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | d-isolariciresinol-mono-beta-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)(C)OC, cO, cOC |
| Compound Name | Isolariciresinol 9'-beta-D-glucopyranoside |
| Exact Mass | 522.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 522.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H34O11/c1-34-18-7-12(4-5-16(18)29)21-15-9-17(30)19(35-2)8-13(15)6-14(10-27)22(21)26(36-3)25(33)24(32)23(31)20(11-28)37-26/h4-5,7-9,14,20-25,27-33H,6,10-11H2,1-3H3/t14-,20+,21-,22?,23+,24-,25+,26+/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H](C([C@@H](CC2=C1)CO)[C@@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C4=CC(=C(C=C4)O)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Populus Nigra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279