Cryptocaryone

Details

• Internal ID: 3318472f-d84d-4302-97b7-b1893a9b5bba
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3a,7a-dihydro-3H-1-benzofuran-2,5-dione
• SMILES (Canonical): C1C2C(C=CC(=O)C2=C(C=CC3=CC=CC=C3)O)OC1=O
• SMILES (Isomeric): C1[C@H]\2[C@H](C=CC(=O)/C2=C(/C=C/C3=CC=CC=C3)\O)OC1=O
• InChI: InChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m0/s1
• InChI Key: PTLQMLWEJRHXDU-VHIARPGFSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₄
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.60

Synonyms

• 39012-05-0
• (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3a,7a-dihydro-3H-1-benzofuran-2,5-dione
• CHEMBL1782085
• DTXSID60439014
• CHEBI:184734
• NSC752463
• NSC-752463
• (4Z)-3a,4-dihydro-4-((E)-1-hydroxy-3-phenylallylidene)benzofuran-2,5(3H,7aH)-dione
• (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-phenyl-prop-2-enylidene]-3a,7a-dihydro-3H-benzofuran-2,5-dione
• (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3a,7a-dihydro-3H-1-benzouran-2,5-dione

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	96.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.29%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.50%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.54%	93.99%
CHEMBL2581	P07339	Cathepsin D	87.88%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.11%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.12%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.86%	96.25%

Plants that contains it

• Andira surinamensis
• Aralia hispida
• Baeckea frutescens
• Balanophora polyandra
• Boeberastrum anthemidifolium
• Chenopodiastrum murale
• Chenopodium quinoa
• Citrus medica
• Coprosma foetidissima
• Cryptocarya chinensis
• Cryptocarya rugulosa
• Davidsonia pruriens
• Echinochloa crus-galli
• Eriocephalus kingesii
• Geranium collinum
• Girgensohnia oppositiflora
• Harpullia cupanioides
• Isodon eriocalyx
• Lilium pomponium
• Lychnophora pinaster
• Marrubium parviflorum
• Microglossa pyrifolia
• Parthenium confertum
• Polygonatum orientale
• Psathyrotes ramosissima
• Scleropyrum pentandrum
• Selliguea hastata
• Trifolium diffusum
• Veronica stricta
• Youngia japonica
• Zanthoxylum acuminatum subsp. juniperinum

Cross-Links

• PubChem: 10379026
• NPASS: NPC51174
• ChEMBL: CHEMBL1782085
• LOTUS: LTS0030393
• wikiData: Q82254881