Isotanshinone IIB
PubChem CID: 184102
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| Compound Synonyms | Isotanshinone IIB, 109664-01-9, 4-(hydroxymethyl)-4,8-dimethyl-1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione, CHEBI:66098, 4-(hydroxymethyl)-4,8-dimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione, CHEMBL509426, DTXSID00911283, Q27134613 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-(hydroxymethyl)-4,8-dimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIDDDTBBUDIKKK-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -6.12 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.121 |
| Compound Name | Isotanshinone IIB |
| 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 |
| Esol | -4.24447684347826 |
| Inchi | InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3 |
| Smiles | CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)CO |
| 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;npass_chem_all