Cnidimol B
PubChem CID: 21603473
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| Compound Synonyms | Cnidimol B, 103629-81-8, 2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one, 2-(1,2-Dihydroxypropan-2-yl)-4-hydroxy-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one, 5H-Furo[3,2-g][1]benzopyran-5-one, 2-(1,2-dihydroxy-1-methylethyl)-2,3-dihydro-4-hydroxy-7-methyl-, DTXSID801116947, AKOS040763735, 2-(1,2-Dihydroxy-1-methylethyl)-2,3-dihydro-4-hydroxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one, InChI=1/C15H16O6/c1-7-3-9(17)13-11(20-7)5-10-8(14(13)18)4-12(21-10)15(2,19)6-16/h3,5,12,16,18-19H,4,6H2,1-2H |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PSGAVROSGDHSNP-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.844 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.967 |
| Compound Name | Cnidimol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 292.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.048960352380952 |
| Inchi | InChI=1S/C15H16O6/c1-7-3-9(17)13-11(20-7)5-10-8(14(13)18)4-12(21-10)15(2,19)6-16/h3,5,12,16,18-19H,4,6H2,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients