Taiwanin E
PubChem CID: 493164
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| Compound Synonyms | Taiwanin E, 22743-05-1, 9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, 5-(1,3-Benzodioxol-5-yl)-9-hydroxyfuro[3',4', 9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-(2)benzofuro(5,6-f)(1,3)benzodioxol-8-one, CHEMBL468453, SCHEMBL15363973, YYFMUDJSHVYJGD-UHFFFAOYSA-N, XAA74305, AKOS040763348, 5-benzo[1,3]dioxol-5-yl-9-hydroxy-8h-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8H)-one, 5-(1,3-benzodioxol-5-yl)-9-hydroxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CC4CCCC4CC3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OccCOC=O)c5ccc9ccOCOc5c9)))))))))cccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2CC3CC4OCOC4CC3C(C3CCC4OCOC4C3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H12O7 |
| Scaffold Graph Node Bond Level | O=C1OCc2cc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYFMUDJSHVYJGD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -5.158 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.699 |
| Synonyms | taiwanin e |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cO |
| Compound Name | Taiwanin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.669934318518519 |
| Inchi | InChI=1S/C20H12O7/c21-19-11-5-16-15(26-8-27-16)4-10(11)17(18-12(19)6-23-20(18)22)9-1-2-13-14(3-9)25-7-24-13/h1-5,21H,6-8H2 |
| Smiles | C1C2=C(C3=CC4=C(C=C3C(=C2C(=O)O1)C5=CC6=C(C=C5)OCO6)OCO4)O |
| Nring | 6.0 |
| 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 Chamaecyparis Obtusa (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Cleistanthus Collinus (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all