(+)-Rutamarin alcohol
PubChem CID: 5287846
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| Compound Synonyms | (+)-rutamarin alcohol, Rutamarin alcohol, Chalepin, (+)-, Rutamarin alcohol, (+)-, (+)-Chalepin, V0632559OD, 6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-DIHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE, UNII-V0632559OD, 14755-47-6, 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-, 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-, (2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H,7H-furo(3,2-g)chromen-7-one, (2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one, Chalepin (Rutamarin alcohol), MEGxp0_001084, CHEMBL1231470, ACon1_000926, DTXSID301109014, 118389-19-8, BDBM50220736, AKOS040736203, DB02205, NCGC00169223-01, 1268481-32-8, NS00068419, AK-693/21159012, BRD-K34596419-001-01-5, Q27093253, (2S)-6-(1,1-Dimethyl-2-propen-1-yl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one, (2S)-6-(1,1-dimethylprop-2-en-1-yl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Pyranocoumarins |
| Deep Smiles | C=CCcccccC[C@H]Oc5cc9oc%13=O)))))))CO)C)C)))))))))C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC3 |
| Inchi Key | JCDLLLXYAICSQV-INIZCTEOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | chalepin, heliettin, rutamarin alcohol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, c=O, cOC, coc |
| Compound Name | (+)-Rutamarin alcohol |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@@H](C3)C(C)(C)O |
| 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 Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172362133; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Clausena Kanpurensis (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18211259