Styraxin
PubChem CID: 443022
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| Compound Synonyms | Styraxin, 69742-32-1, (3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one, C10887, CHEBI:9295, DTXSID30332043, Q27108350 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)C2CCC(C3CCCCC3)C12 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | COcccccc6O))))[C@@H]OC[C@@H][C@H]5C=O)O[C@H]5cccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OC(C2CCC3OCOC3C2)C2COC(C3CCCCC3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O7 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccc3c(c2)OCO3)C2COC(c3ccccc3)C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADTULSGZUFJGNI-WSFKTYETSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Logs | -4.093 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.832 |
| Synonyms | styraxin |
| Esol Class | Soluble |
| Functional Groups | COC, COC(C)=O, c1cOCO1, cO, cOC |
| Compound Name | Styraxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| 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 |
| Esol | -3.67200228888889 |
| Inchi | InChI=1S/C20H18O7/c1-23-15-6-11(2-4-13(15)21)19-17-12(8-24-19)18(27-20(17)22)10-3-5-14-16(7-10)26-9-25-14/h2-7,12,17-19,21H,8-9H2,1H3/t12-,17-,18+,19+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O |
| Nring | 5.0 |
| 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 Styrax Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all