Scuteflorin A
PubChem CID: 44179016
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCUTEFLORIN A, (+)-Scuteflorin A, UNII-6W95D4Z196, 6W95D4Z196, 1151786-06-9, 2-Butenoic acid, 3-methyl-, (7R)-7,8-dihydro-8,8-dimethyl-2,6-dioxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, 3'-angeloyloxy-4'-oxo-3',4'-dihydroxanthyletin, 3'-senecioyloxy-4'-oxo-3',4'-dihydroxanthyletin, ((3R)-2,2-dimethyl-4,8-dioxo-3H-pyrano(3,2-g)chromen-3-yl) 3-methylbut-2-enoate, [(3R)-2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate, CHEMBL571679, Q27265620 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3R)-2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FTSNOUCXBBPRJQ-SFHVURJKSA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Scuteflorin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1693514 |
| Inchi | InChI=1S/C19H18O6/c1-10(2)7-16(21)24-18-17(22)12-8-11-5-6-15(20)23-13(11)9-14(12)25-19(18,3)4/h5-9,18H,1-4H3/t18-/m0/s1 |
| Smiles | CC(=CC(=O)O[C@H]1C(=O)C2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients