Justicidin E
PubChem CID: 363128
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| Compound Synonyms | JUSTICIDIN E, 27792-97-8, Justicidin-E, NSC309692, UNII-B41555M19R, B41555M19R, NSC 309692, CHEMBL304236, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-(1,3-benzodioxol-5-yl)-, NSC-309692, justicidin, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8H)-one, 9-(1,3-benzodioxol-5-yl)-, JUSTICIDINE E, SCHEMBL7659399, DTXSID40182117, CBA79297, BDBM50280961, 5-(1,3-benzodioxol-5-yl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, Q27274333, 5-(1,3-benzodioxol-5-yl)-6H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one, 9-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, 9-(3,4-(METHYLENEDIOXY)PHENYL)- |
|---|---|
| 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 | CC1CCC2C1CC1CC3CCCC3CC1C2C1CCC2CCCC2C1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | O=COCcc5ccccOCOc5cc9c%13cccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2C1CC1CC3OCOC3CC1C2C1CCC2OCOC2C1 |
| 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 |
| Iupac Name | 5-(1,3-benzodioxol-5-yl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-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=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSMWRDYVLPCABE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.15 |
| Logs | -6.733 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.208 |
| Synonyms | justicidin e, justicidin-e |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC |
| Compound Name | Justicidin E |
| 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/c21-20-13-3-11-5-17-18(26-9-25-17)6-12(11)19(14(13)7-22-20)10-1-2-15-16(4-10)24-8-23-15/h1-6H,7-9H2 |
| Smiles | C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)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 Justicia Diffusa (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Justicia Japonica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361792; 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 Justicia Prostrata (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Oenothera Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Scenedesmus Basiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vitex Peduncularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all