Leptosidin
PubChem CID: 5281257
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| Compound Synonyms | Leptosidin, 486-24-8, VE67J9PR82, 3(2H)-Benzofuranone, 2-(3,4-dihydroxybenzylidene)-6-hydroxy-7-methoxy-, C08651, (Z)-2-((3,4-Dihydroxyphenyl)methylene)-6-hydroxy-7-methoxy-3(2H)-benzofuranone, 3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-hydroxy-7-methoxy-, (Z)-, AC1NQYAI, SureCN6804084, UNII-VE67J9PR82, CHEBI:6412, SCHEMBL6804084, CHEMBL3799890, DTXSID501028834, 6,3',4'-trihydroxy-7-methoxyaurone, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-1-benzofuran-3-one, Q6528333, (2Z)-2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-HYDROXY-7-METHOXY-3(2H)-BENZOFURANONE, (2Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-7-methoxy-benzofuran-3-one, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-1-benzofuran-3(2H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | COccO)cccc6O/C=Ccccccc6)O))O))))))/C5=O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aurone flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-1-benzofuran-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O6 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFRGTMTYWMVLMU-QPEQYQDCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Rotatable Bond Count | 2.0 |
| Synonyms | leptosidin |
| Esol Class | Soluble |
| Functional Groups | c/C=C1OccC1=O, cO, cOC |
| Compound Name | Leptosidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5482855636363637 |
| Inchi | InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7- |
| Smiles | COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Coreopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cyperus Scariosus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Opopanax Chironium (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:ISBN:9788185042114