Siderin
PubChem CID: 185740
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| Compound Synonyms | siderin, Siderine, 53377-54-1, 4,7-dimethoxy-5-methylcoumarin, 2H-1-Benzopyran-2-one, 4,7-dimethoxy-5-methyl-, NK2BFZ89XC, 4,7-dimethoxy-5-methylchromen-2-one, 4,7-dimethoxy-5-methyl-chromen-2-one, UNII-NK2BFZ89XC, SCHEMBL4274099, DTXSID30968023, HY-N11913, 4,7-dimethoxy-5-methyl-2H-chromen-2-one, CS-0889784, G89075, 4,7-Dimethoxy-5-methyl-2H-1-benzopyran-2-one, Q15427829 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccC)ccc6)oc=O)cc6OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethoxy-5-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLTOPKQGFAAMKH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -2.487 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.315 |
| Synonyms | siderin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Siderin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1343887999999995 |
| Inchi | InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3 |
| Smiles | CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Stocksiana (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juniperus Indica (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Reference:ISBN:9788185042145