9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen
PubChem CID: 6440422
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| Compound Synonyms | 5-Geranyloxy-8-methoxy-psoralen, 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen, 69239-53-8, CHEMBL1934195, 5-Geranyloxy-8-methoxypsoralen, CHEBI:174907, DTXSID301304767, BDBM50361388, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(((2E)-3,7-dimethyl-2,6-octadienyl)oxy)-9-methoxy-, 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-9-methoxyuro[3,2-g]chromen-7-one, 5-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxy-2H-furo[3,2-g]chromen-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | COccoccc5ccc9oc=O)cc6))))))OC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Citrus medica (citron). 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen is found in citrus. |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-9-methoxyfuro[3,2-g]chromen-7-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | OQHQALGVQDTJDN-XNTDXEJSSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 4-[3,7-Dimethylocta-2,6-dienoxy]-9-methoxyfuro[3,2-g]chromen-7-one, 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen, 9-Hydroxy-4-O-(3,7-dimethyl-2,6-octadienyloxy)-psoralen, Protorifamycin I, 5-geranyloxy-8-methoxy-psoralen |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cOC, coc |
| Compound Name | 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen |
| Kingdom | Organic compounds |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+ |
| Smiles | CC(=CCC/C(=C/COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)/C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-methoxypsoralens |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 4. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 5. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419