(2R,3R,4R,5R,6S)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 21589938
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 226.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCC2CCC3CC(C4CCCCC4)C(CCC4CCCCC4)C3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC[C@H]O[C@@H]OCCCcccOC))ccc6)[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H]O5)cccccc6)OC)))O))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCC(CCCOC4CCCCO4)CC3C2COC2CCCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O15 |
| Scaffold Graph Node Bond Level | c1ccc(C2Oc3ccc(CCCOC4CCCCO4)cc3C2COC2CCCCO2)cc1 |
| Inchi Key | ZPDRCPKBKAFAQJ-HOUMTNNSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | junipercomnoside b |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cOC |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Exact Mass | 668.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 668.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H44O15/c1-14-23(35)25(37)27(39)32(45-14)44-13-18-17-9-15(5-4-8-43-31-28(40)26(38)24(36)22(12-33)46-31)10-21(42-3)30(17)47-29(18)16-6-7-19(34)20(11-16)41-2/h6-7,9-11,14,18,22-29,31-40H,4-5,8,12-13H2,1-3H3/t14-,18-,22+,23-,24+,25+,26-,27+,28+,29+,31+,32+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H](OC3=C2C=C(C=C3OC)CCCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)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 Juniperus Communis (Plant) Rel Props:Reference:ISBN:9788171360536