Dihydroisotanshinone Ii
PubChem CID: 44425164
Connections displayed (default: 10).
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| Compound Synonyms | dihydroisotanshinone ii, 260397-58-8, (3S)-3,8-dimethyl-2,3-dihydronaphtho[2,1-g][1]benzofuran-4,5-dione, (S)-3,8-dimethyl-2,3-dihydrophenanthro[4,3-b]furan-4,5-dione, (3S)-3,8-dimethyl-2,3-dihydronaphtho(2,1-g)(1)benzofuran-4,5-dione, CHEMBL227128, BDBM50476407, AKOS032962148, FS-9670, CS-0148892 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q99814, n.a. |
| Iupac Name | (3S)-3,8-dimethyl-2,3-dihydronaphtho[2,1-g][1]benzofuran-4,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWKITVVBQQLHBB-SNVBAGLBSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.032 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.459 |
| Compound Name | Dihydroisotanshinone Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9086843523809525 |
| Inchi | InChI=1S/C18H14O3/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/h3-7,10H,8H2,1-2H3/t10-/m1/s1 |
| Smiles | C[C@@H]1COC2=C1C(=O)C(=O)C3=C2C4=CC=CC(=C4C=C3)C |
| 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 Glutinosa (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Senecio Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all