Neo-tanshinlactone
PubChem CID: 10264769
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| Compound Synonyms | Neo-tanshinlactone, 6,14-dimethyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one, Neo-Tashinlactone, neo-tanschinlactone, CHEMBL364132, SCHEMBL12115014, LGZUUBFLEYOEEX-UHFFFAOYSA-N, NSC734927, NSC-734927 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,14-dimethyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C17H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGZUUBFLEYOEEX-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -6.925 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.838 |
| Compound Name | Neo-tanshinlactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.999236 |
| Inchi | InChI=1S/C17H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)20-17(18)14-10(2)8-19-16(13)14/h3-8H,1-2H3 |
| Smiles | CC1=C2C=CC3=C(C2=CC=C1)OC(=O)C4=C3OC=C4C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients