Demethylsuberosin
PubChem CID: 5316525
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| Compound Synonyms | Demethylsuberosin, 7-Demethylsuberosin, 21422-04-8, 7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one, 7-demethylsuberosine, SDM71QIW25, CHEBI:69042, 2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-butenyl)-, UNII-SDM71QIW25, CHEMBL502689, DTXSID90175695, 6-(DIMETHYLALLYL)UMBELLIFERONE, 7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one, 7-hydroxy-6-prenyl-1-benzopyran-2-one, 2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-buten-1-yl)-, COUMARIN, 7-HYDROXY-6-(3-METHYL-2-BUTENYL)-, 7-HYDROXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-2-ONE, 7-hydroxy-6-prenylcoumarin, MEGxp0_001461, SCHEMBL4773171, DTXCID0098186, HY-N2488, BDBM50292574, AKOS028111784, 6-(3,3-dimethylallyl)-7-hydroxycoumarin, AC-34612, DA-72661, MS-23308, XD163696, CS-0022759, C18083, E80688, Q27137383 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CC=CCcccccc=O)oc6cc%10O)))))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Demethylsuberosin, also known as 7-hydroxy-6-prenylcoumarin or 7-hydroxy-6-prenyl-1-benzopyran-2-one, is a member of the class of compounds known as 7-hydroxycoumarins. 7-hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Demethylsuberosin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Demethylsuberosin can be found in a number of food items such as rice, apple, black radish, and cloudberry, which makes demethylsuberosin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303, P56817, n.a. |
| Iupac Name | 7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT204, NPT740 |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIDUIAPDSKSUGO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.248 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.863 |
| Synonyms | 7-demethylsuberosin, demethylsuberosin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Demethylsuberosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 230.26 |
| 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 | -2.698624717647059 |
| Inchi | InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C |
| 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 Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bauhinia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrus Jambhiri (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Citrus Rugulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Citrus Tachibana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Citrus Tamurana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all