Justicidin D
PubChem CID: 5318737
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| Compound Synonyms | Justicidin D, Neojusticin, Lignan J1, 27041-98-1, Justicidine D, NEOJUSTICIN A, UNII-64H3QN80N2, 64H3QN80N2, LIGNAN J1(P), Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-methoxy-9-(3,4-(methylenedioxy)phenyl)-, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-(1,3-benzodioxol-5-yl)-5-methoxy-, DTXSID60181521, 9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one, 9-(benzo[d][1,3]dioxol-5-yl)-5-methoxyfuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one, Justicidin D(Neojusticin A), CHEMBL455369, SCHEMBL15624855, DTXCID00104012, CHEBI:229147, GLXC-19178, AKOS040746942, HY-119439, CS-0068371, Q27263757, 9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-[2]benzouro[6,5-][1,3]benzodioxol-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CC1CC3CCCC3CC1C2C1CCC2CCCC2C1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COccC=O)OCc5ccc9ccOCOc5c9)))))))))cccccc6)OCO5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2C1CC1CC3OCOC3CC1C2C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| 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-methoxy-8H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H14O7 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOELDRZIQLRDQB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -6.621 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.323 |
| Synonyms | justicidin d, neojusticin, neojusticin a, neojusticins a |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cOC |
| Compound Name | Justicidin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.3 |
| 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 | -4.883140342857144 |
| Inchi | InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3 |
| Smiles | COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=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 Diphasiastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Franckiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Geranium Nepalense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Haplopappus Ciliatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hertia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Kippistia Suaedifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Uncaria Gambier (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all