Dehydronobilin
PubChem CID: 44579900
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| Compound Synonyms | dehydronobilin, CHEMBL491639 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC2C(CC1)CC(C)C2C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=CC=O)O[C@H]CC=CCC=O)/C=C/[C@H][C@@H]%10C=C)C=O)O5))))))/C)))))C))))))/C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC(O)CCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aR,4S,10E,11aS)-6,10-dimethyl-3-methylidene-2,9-dioxo-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CC(=O)CC=CCCC12 |
| Inchi Key | FKDIIXZIKCNXAT-QQWVOQOZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-dehydronobilin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CC(=O)/C(C)=C/C, CC=C(C)C |
| Compound Name | Dehydronobilin |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7?,12-6-,13-10+/t16-,17-,18+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC(=CCC(=O)/C(=C/[C@H]2[C@@H]1C(=C)C(=O)O2)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279