Calycin
PubChem CID: 54694371
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| Compound Synonyms | Calycin, Calycine, Oxypulvic acid lactone, BRN 1352451, 10091-92-6, 3-(3-Hydroxy-5-oxo-4-phenyl-2(5H)-furylidene)-2(3H)-benzofuranone, 2(3H)-Benzofuranone, 3-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, 5-19-06-00444 (Beilstein Handbook Reference), 2(3H)-BENZOFURANONE, 3-(3-HYDROXY-5-OXO-4-PHENYL-2(5H)-FURYLIDENE)-, (3E)-3-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-1-benzofuran-2-one, SCHEMBL534869, CHEMBL2272214, CHEBI:144129, (3Z)-3-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-1-benzofuran-2-one, (3E)-3-(3-Hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-1-benzofuran-2(3H)-one #, 2(3H)-Benzofuranone, 3-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2C(C)CC3CCCCC32)CC1C1CCCCC1 |
| Np Classifier Class | Pulvinones |
| Deep Smiles | O=CO/C=C/C=O)Occ/5cccc6)))))))))/C=C5cccccc6)))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1OC(C2C(O)OC3CCCCC32)CC1C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H10O5 |
| Scaffold Graph Node Bond Level | O=C1OC(=C2C(=O)Oc3ccccc32)C=C1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGRCGRBHNKRILW-JQIJEIRASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -4.667 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.53 |
| Synonyms | calycine |
| Esol Class | Soluble |
| Functional Groups | cC1=C(O)/C(=C2/ccOC2=O)OC1=O |
| Compound Name | Calycin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.3 |
| 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 | -3.70957955652174 |
| Inchi | InChI=1S/C18H10O5/c19-15-13(10-6-2-1-3-7-10)17(20)23-16(15)14-11-8-4-5-9-12(11)22-18(14)21/h1-9,19H/b16-14+ |
| Smiles | C1=CC=C(C=C1)C2=C(/C(=C\3/C4=CC=CC=C4OC3=O)/OC2=O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diazotetronic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Neilgherrense (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Osyris Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all