Suberosin
PubChem CID: 68486
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| Compound Synonyms | Suberosin, 581-31-7, 7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one, Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-, 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-, 7-methoxy-6-prenylcoumarin, CHEBI:69041, NSC31869, NSC 31869, 7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one, CHEMBL1928409, DTXSID20206820, 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)- (9CI), 7-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-one, MEGxp0_001424, SCHEMBL6273982, ACon1_000574, DTXCID50129311, HY-N1196, BDBM50361375, NSC-31869, AKOS028108564, FS65527, AC-34687, MS-23456, NCI60_002737, CS-0016488, NS00067891, G12485, Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-(8CI), Q27137382, 7-Methoxy-6-(3-methyl-2-butenyl)-2H-chromen-2-one #, 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10CC=CC)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Suberosin, also known as 7-methoxy-6-prenylcoumarin, belongs to coumarins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Suberosin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Suberosin can be found in lemon, mandarin orange (clementine, tangerine), and sweet orange, which makes suberosin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P56817, n.a. |
| Iupac Name | 7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSZDAYHEZSRVHS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.929 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.189 |
| Synonyms | 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-, 7-Methoxy-6-(3-methyl-2-butenyl)-2H-chromen-2-one, 7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one, Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-, Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)- (8CI), Suberosin, suberosin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, c=O, cOC, coc |
| Compound Name | Suberosin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| 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 | -2.9033091111111107 |
| Inchi | InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)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 Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Gmelini (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12641334 - 6. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461 - 10. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
FOUND_INto/from Grewia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084; ISBN:9788187748090 - 13. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536 - 14. Outgoing r'ship
FOUND_INto/from Limonia Elephantum (Plant) Rel Props:Reference:ISBN:9788172360818 - 15. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Naringi Crenulata (Plant) Rel Props:Reference:ISBN:9788185042084 - 17. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Reference:ISBN:9788185042084 - 19. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788172363093