Isotanshinone Ii
PubChem CID: 44425166
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isotanshinone II, 98249-39-9, 3,8-dimethylnaphtho[2,1-g][1]benzofuran-4,5-dione, 3,8-dimethylphenanthro[4,3-b]furan-4,5-dione, 3,8-dimethylnaphtho(2,1-g)(1)benzofuran-4,5-dione, CHEMBL227131, HY-N7751, BDBM50476408, AKOS040761912, FS-7458, CS-0136859 |
|---|---|
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99814, n.a. |
| Iupac Name | 3,8-dimethylnaphtho[2,1-g][1]benzofuran-4,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONUSCCKLNWURMA-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -7.028 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.445 |
| Compound Name | Isotanshinone Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.406275628571429 |
| Inchi | InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-14(10(2)8-21-18)17(20)16(13)19/h3-8H,1-2H3 |
| Smiles | CC1=C2C=CC3=C(C2=CC=C1)C4=C(C(=CO4)C)C(=O)C3=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asphodeline Tenuior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bothriocline Longipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Sancta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Iris Hoogiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Metzgeria Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Senecio Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all