4,9-Bis[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one
PubChem CID: 10043694
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| Compound Synonyms | cnidicin, 14348-21-1, 4,9-Bis[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one, CHEMBL1710181, 4,9-Bis((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one, 4,9-Bis((3-methylbut-2-en-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one, 4,9-BIS[(3-METHYLBUT-2-EN-1-YL)OXY]-7H-FURO[3,2-G]CHROMEN-7-ONE, Cnidicin (Standard), 5,8-Diprenyloxypsoralen, MLS002472889, HY-N4207R, HMS2268M22, HY-N4207, BDBM50361392, MFCD32197347, AKOS040760343, DA-62429, MS-25525, SMR001397000, CS-0032431, G16930, 4,9-BIS[(3-METHYLBUT-2-EN-1-YL)OXY]FURO[3,2-G]CHROMEN-7-ONE, 112-408-7 |
|---|---|
| Ghose Rule | True |
| 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 | CC=CCOccoccc5ccc9oc=O)cc6))))))OCC=CC)C)))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Cnidicin, also known as 58-diprenyloxypsoralen, is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Cnidicin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cnidicin can be found in lemon, which makes cnidicin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q96QE3, P83916, P84022, P56817, O75874, O75496, P43220, Q9NUW8, P63092 |
| Iupac Name | 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HJMDOAWWVCOEDW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.995 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.437 |
| Synonyms | Bis-O-(3-methyl-2-butenyloxy)-7H-furo[3,2-g][1]benzopyran-7-one, Cnidicin, Knidicin, 58-Diprenyloxypsoralen, cnidicin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cOC, coc |
| Compound Name | 4,9-Bis[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| 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 | -4.254092400000001 |
| Inchi | InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3 |
| Smiles | CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC=C(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Psoralens |
| Np Classifier Superclass | Coumarins |
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FOUND_INto/from Angelica Cyclocarpa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Reference: - 9. Outgoing r'ship
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FOUND_INto/from Angelica Gigas (Plant) Rel Props:Reference: - 11. Outgoing r'ship
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FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 30. Outgoing r'ship
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FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 32. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 33. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Reference: - 34. Outgoing r'ship
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