Isotanshinone IIA
PubChem CID: 626354
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| Compound Synonyms | Isotanshinone IIA, 20958-15-0, 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione, 4,4,8-trimethyl-2,3-dihydro-1H-naphtho(2,1-f)(1)benzofuran-7,11-dione, SCHEMBL16023777, GLXC-17049, HY-N6650, AKOS040740820, FS-6991, DA-54464, PD100172, CS-0067963, 4,4,8-trimethyl-1H,2H,3H-phenanthro[3,2-b]furan-7,11-dione, 4,4,8-Trimethyl-1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione # |
|---|---|
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C19H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHGPIJMPUOVBOL-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -7.195 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.281 |
| Compound Name | Isotanshinone IIA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.109369999999999 |
| Inchi | InChI=1S/C19H18O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,9H,4-5,8H2,1-3H3 |
| Smiles | CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients