Patulin

Details

• Internal ID: 75945ff3-8d09-48ed-88c6-593aa892f93c
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one
• SMILES (Canonical): C1C=C2C(=CC(=O)O2)C(O1)O
• SMILES (Isomeric): C1C=C2C(=CC(=O)O2)C(O1)O
• InChI: InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
• InChI Key: ZRWPUFFVAOMMNM-UHFFFAOYSA-N
• Popularity: 2,643 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆O₄
• Molecular Weight: 154.12 g/mol
• Exact Mass: 154.02660867 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: -1.00

Synonyms

• 149-29-1
• Clavacin
• Clavatin
• Expansin
• Patuline
• Expansine
• Claviformin
• Claviform
• Clairformin
• Leucopin
• Terinin
• Gigantin
• Mycoin
• Mycoin C3
• Penicidin
• Tercinin
• Mycoine C3
• Mycosin
• Penatin
• Mycoin C
• 4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one
• 4H-Furo[3,2-c]pyran-2(6H)-one, 4-hydroxy-
• Sch-351633
• 4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one
• NSC 8120
• NSC 32951
• 4-Hydroxy-4H-furo(3,2-C)pyran-2(6H)-one
• 4H-Furo(3,2-c)pyran-2(6H)-one, 4-hydroxy-
• (2,4-Dihydroxy-2H-pyran-3(6H)-ylidene)acetic acid, 3,4-lactone
• 4,6-Dihydro-4-hydroxy-2H-furo(3,2-c)pyran-2-one
• NSC8120
• NSC32951
• SCH 351633
• (2,4-Dihydroxy-2H-pyran-3(6H)-ylidene)acetic acid-3,4-lactone
• Acetic acid, (2,4-dihydroxy-2H-pyran-3(6H)-ylidene)-, 3,4-lactone
• 95X2BV4W8R
• CHEMBL294018
• CHEBI:74926
• NSC-8120
• 4,6-dihydro-4-hydroxy-2H-furo[3,2-c]pyran-2-one
• NSC-32951
• (2, 3,4-lactone
• 4-Hydroxy-4,6-dihydrofuro[4,5-c]pyran-2-one
• 4H-Furo[3, 4-hydroxy-
• 4-hydroxy-4,6-dihydro-2H-furo[3,2-c]pyran-2-one
• 2,.alpha.-acetic acid, 3,4-lactone
• Patulin 100 microg/mL in Acetonitrile
• WLN: T56 BOV GO IU & TJ FQ
• CCRIS 4940
• HSDB 3522
• SR-05000002238
• EINECS 205-735-2
• MFCD00005858
• BRN 0149675
• UNII-95X2BV4W8R
• Clavicin
• Clavitin
• Expansion
• 2H-Pyran-.delta.(sup 3(6H), 2,4-dihydroxy-, 3,4-lactone
• Acetic acid,4-dihydroxy-2H-pyran-3(6H)-ylidene)-, 3,4-lactone
• Gigantic acid?
• 4H-Furo(3,3-c)pyran-2(6H)-one, 4-hydroxy-
• Clavacin; Expansin
• DL-PATULIN
• 520 - Patulin
• Spectrum_000015
• starbld0009637
• Antibiotic YS 1649
• PATULIN [HSDB]
• PATULIN [IARC]
• PATULIN [MI]
• 2,4-Dihydroxy-2H-pyran-delta-3(6H),alpha-acetic acid-3,4-lactone
• Spectrum3_000796
• Spectrum4_000753
• Spectrum5_001659
• PATULIN 13C3
• 2H-Pyran-delta(sup 3(6H),alpha)-acetic acid, 2,4-dihydroxy-, 3,4-lactone
• Antibiotic Sch 351633
• Patulin, reference material
• Neuro_000008
• Clairformin;Patuline;Clavatin
• SCHEMBL29056
• BSPBio_002532
• KBioGR_001106
• KBioSS_000355
• 5-18-03-00005 (Beilstein Handbook Reference)
• DivK1c_000438
• SPECTRUM1503904
• MEGxm0_000442
• DTXSID2021101
• ACon1_002106
• HMS501F20
• KBio1_000438
• KBio2_000355
• KBio2_002923
• KBio2_005491
• KBio3_001752
• NINDS_000438
• HMS1923M19
• Patulin, >=98.0% (HPLC)
• BCP29227
• EX-A5478
• HY-N6779
• BDBM50158841
• AKOS015904103
• BS-1260
• CCG-208451
• DB15586
• YS 1649
• IDI1_000438
• SMP1_000230
• NCGC00095272-01
• NCGC00095272-02
• NCGC00095272-03
• NCGC00095272-04
• NCGC00095272-05
• NCI60_041782
• 4-Hydroxy-4H,6H-furo[3,2-c]pyran-2-one
• CS-0083018
• FT-0631849
• FT-0673527
• 4-Hydroxy-4H-Furo(3,3-c)pyran-2(6H)-one
• A12069
• 4-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one
• Q414526
• J-008576
• SR-05000002238-2
• SR-05000002238-3
• 2,4-Dihydroxy-2H-pyran-alpha -acetic acid, 3, 4-lactone
• 4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one, 9CI, 8CI
• (+/-)-4-HYDROXY-4H-FURO(3,2-C)PYRAN-2(6H)-ONE
• 2H-Pyran-.delta.(sup 3(6H), 2,4-dihydroxy-,3,4-lactone
• 2H-Pyran-alpha )-acetic acid, 2, 4-dihydroxy-,3,4-lactone
• 2H-Pyran-alpha )-acetic acid, 2,4-dihydroxy-, 3,4-lactone
• 2,4-Dihydroxy-2H-pyran-.delta.-3(6H),.alpha.-acetic acid, 3,4-lactone
• 2H-Pyran-.delta.(3(6H),.alpha.)-acetic acid, 2,4-dihydroxy-,3,4-lactone
• 247172-18-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.25%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.16%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	82.67%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.85%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.99%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.64%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.47%	100.00%

Plants that contains it

• Ageratina calophylla

Cross-Links

• PubChem: 4696
• LOTUS: LTS0191045
• wikiData: Q414526