Bergaptol
PubChem CID: 5280371
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| Compound Synonyms | Bergaptol, 486-60-2, 5-Hydroxypsoralen, 4-Hydroxy-7H-furo[3,2-g]chromen-7-one, 5-Hydroxyfuranocoumarin, 4-Hydroxybergapten, Psoralin, 5-hydroxy-, 4-hydroxyfuro[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-, Bergaptols, UNII-KTC8ANI30F, KTC8ANI30F, 5-Hydroxy-Psoralen, NSC 341958, CHEBI:17377, NSC341958, 5-HYDROXY-PSORALIN, NSC-341958, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy-, CHEMBL242711, DTXSID40197564, 5-Hydroxypsoralen, 4-Hydroxybergapten, 4-oxidanylfuro[3,2-g]chromen-7-one, 5-hydroxy-2H-furo[3,2-g]chromen-2-one, 4-Hydroxy-7H-furo(3,2-g)chromen-7-one, 4-Hydroxy-7H-furo[3,2-g]chromen-7-one (ACD/Name 4.0), 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy- (8CI)(9CI), 4-hydroxyfuro(3,2-g)chromen-7-one, 5-hydroxy-2H-furo(3,2-g)chromen-2-one, 4-Hydroxy-7H-furo(3,2-g)chromen-7-one (acd/name 4.0), 5-Hydroxy-6,7-furanocoumarin, MFCD00210479, 5-Hydroxyfurocoumarin, Bergaptol (Standard), 7H-Furo[3, 4-hydroxy-, BSPBio_002390, MLS002472898, Bergaptol, analytical standard, SCHEMBL194016, SPECTRUM1505137, DTXCID00120055, HMS2270B20, BCP30863, CS-M0862, BDBM50209569, HY-76316R, s9442, 4-Hydroxybergapten, 5-Hydroxypsoralen, AKOS022646985, CCG-266595, FB18556, NCGC00096026-01, NCGC00096026-02, NCGC00178678-01, AC-34217, AS-56064, DA-05525, HY-76316, SMR001397009, 4-Hydroxy-7H-furo[3,2-g]chromen-7-one #, 4-Hydroxy7H-furo[3,2-g][1]benzopyran-7-one, C00758, SR-05000002443, Q3638533, SR-05000002443-1, BRD-K36383661-001-01-1, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy-(8CI), Z1509594645, {7H-Furo[3,} {2-g][1]benzopyran-7-one,} 4-hydroxy-, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy-(8CI)(9CI), 4-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, 4-Hydroxybergapten, 5-Hydroxy-6,7-furanocoumarin, 8B6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6O))cco5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Present in various citrus subspecies Bergaptol is found in many foods, some of which are common hazelnut, hazelnut, alaska blueberry, and groundcherry. |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, n.a., P08684, P10636, P00352, P97697, P02791, Q9Y468, P15428, P51450, Q96QE3, P11509, P83916, Q9UNA4, Q9UBT6, P56817, P08183, O75496, P11308, Q9NUW8, O95398 |
| Iupac Name | 4-hydroxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT109, NPT51, NPT94, NPT864, NPT151, NPT240 |
| Xlogp | 2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H6O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIJHDGJRTUSBJR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.018 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.748 |
| Synonyms | 4-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 4-hydroxy-7H-furo[3,2-g]chromen-7-one, 4-Hydroxypsoralen, 5-Hydroxyfuranocoumarin, 5-Hydroxypsoralen, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy- (8CI)(9CI), 7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-, PSORALIN, 5-HYDROXY-, 4-Hydroxy-7H-furo(3,2-g)chromen-7-one, 4-Hydroxy-7H-furo[3,2-g]chromen-7-one, 4-Hydroxy-7H-furo[3,2-g]chromen-7-one (acd/name 4.0), 5-HYDROXY-psoralin, Bergaptols, bergaptol |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Bergaptol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 202.16 |
| 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 | -1.9048563333333333 |
| Inchi | InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H |
| Smiles | C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 5-hydroxypsoralens |
| Np Classifier Superclass | Coumarins |
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