Rutacultin
PubChem CID: 182049
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| Compound Synonyms | Rutacultin, 31526-60-0, 6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one, 6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one, 3-(1,1-Dimethyl-2-propenyl)-6,7-dimethoxy-2H-1-benzopyran-2-one, 2H-1-Benzopyran-2-one, 3-(1,1-dimethyl-2-propen-1-yl)-6,7-dimethoxy-, ND88K2P2XQ, Coumarin, 3-(1,1-dimethylallyl)-6,7-dimethoxy-, SCHEMBL18397550, DTXSID00185422, CHEBI:174617, AKOS040753869, NS00094595, 3-(1,1-Dimethylallyl)-6,7-dimethoxycoumarin, 3-(1,1-Dimethyl-2-propen-1-yl)-6,7-dimethoxy-2H-1-benzopyran-2-one, 3-(1,1-Dimethyl-2-propenyl)-6,7-dimethoxy-2H-1-benzopyran-2-one, 9CI, NCGC00385637-01!6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| 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%10OC))))))CC=C))C)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Ruta graveolens (rue). Rutacultin is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IPLJDPYEDULBAK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -5.118 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.377 |
| Synonyms | 3-(1,1-Dimethyl-2-propenyl)-6,7-dimethoxy-2H-1-benzopyran-2-one, 9CI, 3-(1,1-Dimethylallyl)-6,7-dimethoxycoumarin, Rutacultin, 3-(1,1-Dimethyl-2-propenyl)-6,7-dimethoxy-2H-1-benzopyran-2-one, 9ci, rutacultin |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c=O, cOC, coc |
| Compound Name | Rutacultin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| 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 | -3.3162592 |
| Inchi | InChI=1S/C16H18O4/c1-6-16(2,3)11-7-10-8-13(18-4)14(19-5)9-12(10)20-15(11)17/h6-9H,1H2,2-5H3 |
| Smiles | CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)OC)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Aeollanthus Buchnerianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cynoglossum Viridiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Echium Plantagineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helianthus Niveus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hernandia Sonora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Leptospermum Recurvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all