Tanshinone II-b
PubChem CID: 318797
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| Compound Synonyms | Tanshinone II-b, CHEMBL215254, SCHEMBL11945767, XDUXBBDRILEIEZ-UHFFFAOYSA-N, BDBM50391429, AKOS032948555, B0005-170092, 6-(Hydroxymethyl)-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione, (S)-, Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6-(hydroxymethyl)-1,6-dimethyl-, (-)- |
|---|---|
| Topological Polar Surface Area | 67.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XDUXBBDRILEIEZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.418 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.761 |
| Synonyms | Tanshinone I, TTE-50, Tanshinone II b, Tanshinone, Tanshinone II a, Tanshinone iia |
| Compound Name | Tanshinone II-b |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.897976843478262 |
| Inchi | InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3 |
| Smiles | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tanshinones, isotanshinones, and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients