(5S,5aR,8aR)-4-methoxy-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
PubChem CID: 14283388
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccc6OC)))OC))))[C@@H][C@H]C=O)OC[C@@H]5Ccc9cOC))ccc6)OCO5 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S,5aR,8aR)-4-methoxy-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O8 |
| Scaffold Graph Node Bond Level | O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 |
| Inchi Key | SXYMZPDEDWTMMB-IXDGSTSKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | isohernandin |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, c1cOCO1, cOC |
| Compound Name | (5S,5aR,8aR)-4-methoxy-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Exact Mass | 428.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 428.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H24O8/c1-25-14-6-12(7-15(26-2)20(14)27-3)17-18-11(5-13-9-29-23(24)19(13)17)8-16-21(22(18)28-4)31-10-30-16/h6-8,13,17,19H,5,9-10H2,1-4H3/t13-,17-,19-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@@H](CC4=CC5=C(C(=C24)OC)OCO5)COC3=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788172362300