Justicidin C
PubChem CID: 493173
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| Compound Synonyms | Justicidin C, NEOJUSTICIN B, 17803-12-2, UNII-X97477NS3D, X97477NS3D, Naphtho(2,3-c)furan-1(3H)-one, 4-(1,3-benzodioxol-5-yl)-6,7,9-trimethoxy-, Naphtho(2,3-c)furan-1(3H)-one, 6,7,9-trimethoxy-4-(3,4-(methylenedioxy)phenyl)-, DTXSID40170413, 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one, Justicindin A, Naphtho[2,3-c]furan-1(3H)-one, 4-(1,3-benzodioxol-5-yl)-6,7,9-trimethoxy-, Justicidin C(Neojusticin B), CHEMBL455623, DTXCID0092904, SCHEMBL15920775, RHTTTZYNBXNPSZ-UHFFFAOYSA-N, HY-N11056, Q27293719, 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-1H-benzo[f]isobenzofuran-3-one, 4-(benzo[d][1,3]dioxol-5-yl)-6,7,9-trimethoxynaphtho[2,3-c]furan-1(3H)-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 | CC1CCC2C1CC1CCCCC1C2C1CCC2CCCC2C1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccccccc6)OCO5))))))))cCOC=O)c5cc9cc%13OC)))))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2C1CC1CCCCC1C2C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| 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)-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H18O7 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1cc1ccccc1c2-c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHTTTZYNBXNPSZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2272727272727272 |
| Logs | -6.148 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.357 |
| Synonyms | justicidin c, justicidin-c (neojusticin-b), neojusticin b, neojusticins b |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cOC |
| Compound Name | Justicidin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| 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 | -4.917925662068966 |
| Inchi | InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)20-14(9-27-22(20)23)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 |
| Smiles | COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2OC)C4=CC5=C(C=C4)OCO5)OC |
| 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 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 Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Justicia Japonica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361792; ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Kippistia Suaedifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Uncaria Gambier (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all