9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID: 294474
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| Compound Synonyms | NSC163026, Compound NP-008102, AKOS040739380, NSC-163026, 9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, NS00097547 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3C(CC4CCCCC4)C4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OCCOCOccCCCOC=O)C5Cc9ccc%13OCO5)))))))cccOC))ccc6)OC)))O)))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC1OCC2CC3C(CC4OCOC4C3OC3CCCCO3)C(C3CCCCC3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O13 |
| Scaffold Graph Node Bond Level | O=C1OCC2Cc3c(cc4c(c3OC3CCCCO3)OCO4)C(c3ccccc3)C12 |
| Inchi Key | HUCNZRPYZDCCEF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | alpha-peltatin-alpha-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c1cOCO1, cO, cOC, cOC(C)OC |
| Compound Name | 9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Exact Mass | 562.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 562.5 |
| 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/C27H30O13/c1-34-14-4-10(5-15(35-2)20(14)29)18-12-6-16-25(38-9-37-16)24(13(12)3-11-8-36-26(33)19(11)18)40-27-23(32)22(31)21(30)17(7-28)39-27/h4-6,11,17-19,21-23,27-32H,3,7-9H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O)COC3=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 Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075