Diasesartemin-(+)
PubChem CID: 73118
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| Compound Synonyms | diasesartemin, (+)-Diasesartemin, DIASESARTEMIN-(+), 77449-33-3, NSC380471, NSC 380471, CHEMBL453301, 1,3-Benzodioxole, 4-methoxy-6-(tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl)-, (1R-(1alpha,3abeta,4alpha,6abeta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | COcccccc6OC)))OC))))[C@@H]OC[C@H][C@@H]5CO[C@H]5cccOC))ccc6)OCO5 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6-[(3R,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26O8 |
| Scaffold Graph Node Bond Level | c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1 |
| Inchi Key | DHWUVPPRBIJJKS-PBFVBANWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | diasesartemin |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c1cOCO1, cOC |
| Compound Name | Diasesartemin-(+) |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20-,21-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)[C@H]3[C@H]4CO[C@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC)OC |
| 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 Eucalyptus Microcorys (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Inulifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10441036