Methuyl tanshinonate
PubChem CID: 624381
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyltanshinonate, Methuyl tanshinonate, 135355-72-5, methyl 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate, SCHEMBL16152293, YFDKIHAZVQFLRC-UHFFFAOYSA-N, methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate, Phenanthro[1,2-b]furan-6-carboxylic acid, 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxo-, methyl ester, Methyl 1,6-dimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-6-carboxylate #, methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate |
|---|---|
| Topological Polar Surface Area | 73.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of Salvia sclarea (Clary sage). Methuyl tanshinonate is found in tea, alcoholic beverages, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFDKIHAZVQFLRC-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.914 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.179 |
| Synonyms | Methuyl tanshinonate, Methuyl tanshinonic acid, Methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylic acid |
| Compound Name | Methuyl tanshinonate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.147425800000001 |
| Inchi | InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3 |
| Smiles | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tanshinones, isotanshinones, and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Bowleyana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Bulleyana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Castanea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salvia Digitaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Salvia Flava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Salvia Prionitis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Salvia Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Salvia Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Salvia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all