Umbelliprenin
PubChem CID: 1781413
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| Compound Synonyms | Umbelliprenin, 23838-17-7, 532-16-1, 7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one, 30413-87-7, UNII-MSD8N8A1LQ, MSD8N8A1LQ, CHEMBL156127, 7-[[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl]oxy]-2H-1-benzopyran-2-one, angelin, umbelliprenine, (E,E)-7-((3,7,11-Trimethyl-2,6,10-dodecatrienyl)oxy)-2H-1-benzopyran-2-one, 7-Farnesyloxycoumarin, 7-(((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy)-2H-chromen-2-one, MLS002472936, SCHEMBL18265478, CHEBI:172086, DTXSID901317603, HMS2205K17, BDBM50143435, AKOS040763680, HY-127029A, NCGC00247456-01, DA-60550, SMR001397045, TS-10166, XU163805, CS-0897267, Q27284214, Coumarin, 7-((3,7,22-trimethyl-2,6,10-dodecatrienyl)oxy)-, 7-((2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienyloxy)-chromen-2-one, 2H-1-BENZOPYRAN-2-ONE, 7-(((2E,6E)-3,7,11-TRIMETHYL-2,6,10-DODECATRIEN-1-YL)OXY)- |
|---|---|
| Ghose Rule | False |
| 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 | C/C=CCOcccccc6)oc=O)cc6))))))))))))/CC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P33247, Q9NUW8, O75164, n.a., O95149, P83916, Q9UNA4, P39748, O89049, P16050, P17405, O75496, P48039 |
| Iupac Name | 7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT50, NPT792 |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNMUGVNEWCZUAA-WOWYBKFKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -6.301 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.939 |
| Synonyms | umbelliprenin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cOC, coc |
| Compound Name | Umbelliprenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 366.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.194380274074074 |
| Inchi | InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Astilbe Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Boronia Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cassia Carnaval (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Colchicum Macedonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Coprosma Acerosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:ISBN:9788172361150 - 12. Outgoing r'ship
FOUND_INto/from Cranfillia Vulcanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dalbergia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dicliptera Riparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Dillenia Papuana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Euphorbia Caducifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ficus Elastica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Inula Thapsoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Kaunia Arbuscularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Limeum Pterocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Lupinus Formosus (Plant) Rel Props:Source_db:npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Oxandra Xylopioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Palicourea Alpina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Persicaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Posoqueria Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Rhodomyrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Salix Sieboldiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Salvia Xalapensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Sambucus Ebulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Scrophularia Smithii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Tanacetum Santolinoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Tylophora Flava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Wunderlichia Mirabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Zilla Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all