Taiwanin C
PubChem CID: 363127
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| Compound Synonyms | Taiwanin C, 14944-34-4, 6,7-(Epoxymethanoxy)-9-(1,3-benzodioxole-5-yl)-1,3-dihydronaphtho[2,3-c]furan-1-one, 5-(1,3-benzodioxol-5-yl)-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, CHEMBL65755, CHEBI:191411, 5-(1,3-benzodioxol-5-yl)furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one, 5-(2H-1,3-benzodioxol-5-yl)-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one, 5-(1,3-benzodioxol-5-yl)-8H-(2)benzofuro(5,6-f)(1,3)benzodioxol-6-one, 5-(1,3-benzodioxol-5-yl)furo(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6(8H)-one, 5-(2H-1,3-benzodioxol-5-yl)-2H-furo(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6(8H)-one, 6,7-(epoxymethanoxy)-9-(1,3-benzodioxole-5-yl)-1,3-dihydronaphtho(2,3-c)furan-1-one, DTXSID201318393, PAA94434, BDBM50280971, AKOS040763332, CS-0857832, 5-(1,3-benzodioxol-5-yl)-8H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one, 5-Benzo[1,3]dioxol-5-yl-8H-furo[3'',4'':6,7]naphtho[2,3-d][1,3]dioxol-6-one, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8H)-one, 5-(1,3-benzodioxol-5-yl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CC4CCCC4CC3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | O=COCcc5ccccccc6)OCO5))))))))ccc6)cccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2CC3CC4OCOC4CC3C(C3CCC4OCOC4C3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09917, Q72547, n.a. |
| Iupac Name | 5-(1,3-benzodioxol-5-yl)-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT570 |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H12O6 |
| Scaffold Graph Node Bond Level | O=C1OCc2cc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMGOOHXUOWZQOE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.15 |
| Logs | -7.015 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.207 |
| Synonyms | taiwanin c |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC |
| Compound Name | Taiwanin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.3 |
| 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 | -4.814406615384616 |
| Inchi | InChI=1S/C20H12O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-6H,7-9H2 |
| Smiles | C1C2=C(C(=C3C=C4C(=CC3=C2)OCO4)C5=CC6=C(C=C5)OCO6)C(=O)O1 |
| 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 Cleistanthus Collinus (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Justicia Neesii (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all