2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 21550784
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@H]OcccOC))ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12 |
| Inchi Key | WIGKZVISOMPZRU-QFOURGAPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | wikstroemin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cOC, cO[C@H](C)OC, coc |
| Compound Name | 2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H32O15/c1-38-13-6-16-20(14(31)8-15(40-16)11-2-4-12(30)5-3-11)17(7-13)41-28-26(37)24(35)22(33)19(43-28)10-39-27-25(36)23(34)21(32)18(9-29)42-27/h2-8,18-19,21-30,32-37H,9-10H2,1H3/t18-,19-,21+,22+,23-,24-,25-,26-,27-,28+/m1/s1 |
| Smiles | COC1=CC2=C(C(=C1)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO[C@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)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 Wikstroemia Indica (Plant) Rel Props:Reference:ISBN:9780387706375