Osthenol
PubChem CID: 5320318
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| Compound Synonyms | Osthenol, 484-14-0, Ostenol, 7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one, 7-hydroxy-8-prenylcoumarin, 7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, UNII-7X6RF2708X, 8-prenylumbelliferone, CHEBI:81485, 7X6RF2708X, 2H-1-Benzopyran-2-one, 7-hydroxy-8-(3-methyl-2-butenyl)-, NSC-625328, 7-hydroxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one, CHEMBL350475, DTXSID80197508, 7-hydroxy--2H-1-benzopyran-2-one, 8-(3-methylbut-2-en-1-yl)umbelliferone, 7-HYDROXY-8-ISOPENT-2-ENYLCOUMARIN, 7-Hydroxy-8-prenylcoumarin, NSC 625328, 7-hydroxy-8-(3-methyl-but-2-enyl)coumarin, COUMARIN, 7-HYDROXY-8-(3-METHYL-2-BUTENYL)-, 7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI, SCHEMBL51013, MEGxp0_000219, ACon1_000810, DTXCID50119999, BCP24741, HY-N2554, BDBM50240868, MFCD03427690, NSC625328, AKOS025402390, AC-8807, DA-56502, FO137895, MS-23307, NCI60_007807, CS-0022826, C18080, 7-Hydroxy-8-(3-methyl-but-2-enyl)-chromen-2-one, BRD-K53399718-001-01-8, Q27155413 |
|---|---|
| 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=CCccO)cccc6oc=O)cc6))))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Isolated from seeds of Apium graveolens. Osthenol is found in many foods, some of which are green vegetables, wild celery, fennel, and angelica. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P23219, P56817, P0A0J7, A0A0C5K5S3, P21397, O42275, P27338 |
| Iupac Name | 7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT30, NPT261 |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAKJVIPCCGXHHS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.124 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.778 |
| Synonyms | 2H-1-Benzopyran-2-one, 7-hydroxy-8-(3-methyl-2-butenyl)-, 7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI, 7-Hydroxy-8-prenylcoumarin, 7-Hydroxy-8-(3-methyl-but-2-enyl)coumarin, 8-(3-Methylbut-2-en-1-yl)umbelliferone, 8-Prenylumbelliferone, 7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9ci, osthenol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Osthenol |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.698624717647059 |
| Inchi | InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-hydroxycoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (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 Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Rugulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Tamurana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461 - 9. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300 - 11. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 14. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536 - 15. Outgoing r'ship
FOUND_INto/from Limonia Elephantum (Plant) Rel Props:Reference:ISBN:9788172360818 - 16. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Naringi Crenulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 18. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Rosa Transmorrisonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Seseli Libanotis (Plant) Rel Props:Reference:ISBN:9788185042084 - 21. Outgoing r'ship
FOUND_INto/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all