Kinocoumarin
PubChem CID: 14213975
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| Compound Synonyms | Kinocoumarin, 6A5C8UK4RE, 119139-65-0, UNII-6A5C8UK4RE, CHEBI:85125, 2,2-Dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-5-oxidanyl-pyrano(3,2-g)chromen-8-one, 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 7,10-bis(1,1-dimethyl-2-propen-1-yl)-5-hydroxy-8,8-dimethyl-, 7,10-Bis(1,1-dimethyl-2-propen-1-yl)-5-hydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:5,4-b')dipyran-2-one, 5-hydroxy-2,2-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one, 5-hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one, 5-hydroxy-2,2-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano(3,2-g)chromen-8-one, 5-hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano(3,2-g)chromen-2-one, 7,10-Bis(1,1-dimethyl-2-propen-1-yl)-5-hydroxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one, DTXSID501114823, Q27158342, 7,10-Bis(1,1-dimethyl-2-propen-1-yl)-5-hydroxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-ba(2)]dipyran-2-one |
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| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Description | Constituent of Citrus medica (citron). Kinocoumarin is found in citrus. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C24H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPQNNWVPHFUNEH-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.336 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.169 |
| Compound Name | Kinocoumarin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8641865142857155 |
| Inchi | InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-19(26)14-11-12-17(25)27-20(14)18(23(5,6)10-2)21(15)28-24(16,7)8/h9-13,26H,1-2H2,3-8H3 |
| Smiles | CC1(C(=CC2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients