(S)-Moluccanin
PubChem CID: 91895364
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| Compound Synonyms | (S)-Moluccanin, 121700-26-3, 116521-73-4, (2S,3S)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one, 7H-Pyrano[2,3-g]-1,4-benzodioxin-7-one,2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-, trans- (9CI), starbld0000794, HY-N3251, AKOS032961933, FM145253, FS-10237, CS-0023719, (2S,3S)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-(HYDROXYMETHYL)-2H,3H-[1,4]DIOXINO[2,3-G]CHROMEN-7-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCC(C4CCCCC4)CC3CC2C1 |
| Np Classifier Class | Coumarinolignans, Simple coumarins |
| Deep Smiles | OC[C@@H]Occcccc=O)oc6cc%10O[C@H]%14cccOC))ccc6)OC)))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarinolignans |
| Scaffold Graph Node Level | OC1CCC2CC3OCC(C4CCCCC4)OC3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O8 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OC(c1ccccc1)CO3 |
| Inchi Key | GBLZBLJGCQTQMB-PXNSSMCTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | moluccanin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | (S)-Moluccanin |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-13-5-10-3-4-18(22)27-12(10)8-14(13)28-20/h3-8,17,20-21,23H,9H2,1-2H3/t17-,20-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(O2)C=C4C(=C3)C=CC(=O)O4)CO |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins, Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Moluccanus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138