7-Hydroxy-8-methoxycoumarin
PubChem CID: 5316302
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| Compound Synonyms | Hydrangetin, 7-Hydroxy-8-methoxycoumarin, 485-90-5, 7-hydroxy-8-methoxychromen-2-one, 2H-1-Benzopyran-2-one, 7-hydroxy-8-methoxy-, 7-hydroxy-8-methoxy-2H-chromen-2-one, CHEMBL2331585, DTXSID40197544, starbld0000850, Daphnetin-8-methyl ether, SCHEMBL11434277, DTXCID00120035, CHEBI:180544, HAQWEMHXSIRYBE-UHFFFAOYSA-N, HY-N8706, BDBM50428438, AKOS022643882, HS-6310, DA-74333, XD163676, CS-0148952 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccO)cccc6oc=O)cc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00918, P00915, O43570, Q8N1Q1, P43166, Q16790 |
| Iupac Name | 7-hydroxy-8-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT947, NPT949, NPT3101, NPT955, NPT948 |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAQWEMHXSIRYBE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -2.267 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.271 |
| Synonyms | 7-hydroxy-8-methoxycoumarin, daphnetin-8-methyl ether, hydrangetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 7-Hydroxy-8-methoxycoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 192.17 |
| 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 | -1.3932254285714283 |
| Inchi | InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3 |
| Smiles | COC1=C(C=CC2=C1OC(=O)C=C2)O |
| 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 Aconitum Volubile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ayapana Triplinervis (Plant) Rel Props:Reference:ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Reference:ISBN:9788172362300 - 6. Outgoing r'ship
FOUND_INto/from Derris Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hydrangea Paniculata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21355271