Seselin

Details

• Internal ID: 615c0b27-5aec-49e1-aaa2-5238f57c7d2b
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: 8,8-dimethylpyrano[2,3-f]chromen-2-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
• InChI: InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
• InChI Key: QUVCQYQEIOLHFZ-UHFFFAOYSA-N
• Popularity: 129 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₃
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.80

Synonyms

• 523-59-1
• Amyrolin
• Pyranocoumarin deriv.
• 8,8-dimethylpyrano[2,3-f]chromen-2-one
• Seseline
• 8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one
• CHEMBL71358
• 8,8-Dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one
• CHEBI:69040
• UNII-5634E8957P
• 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 8,8-dimethyl-
• 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 8,8-dimethyl-
• 5634E8957P
• 3',4'-Di-O-(-)-Camphanoyl-(+)-cis-khellactone
• 8,8-Dimethyl-2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one
• Sesalin
• 2H-1-Benzopyran-6-acrylic acid, 5-hydroxy-2,2-dimethyl-, .delta.-lactone
• Oprea1_187929
• SCHEMBL8993385
• DTXSID60200322
• QUVCQYQEIOLHFZ-UHFFFAOYSA-N
• HMS1648A10
• BDBM50361397
• AKOS000276897
• HY-W505771
• CS-0591374
• 2',2'-dimethyl-3-pyreno[6'5:7,8]coumarin
• C09312
• 8,8-DIMETHYLPYRANO[2,3-H]CHROMEN-2-ONE
• 8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one #
• Q27104968
• 8,8-Dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI

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
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	96.00%	85.30%
CHEMBL2581	P07339	Cathepsin D	92.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.45%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.77%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.56%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.92%	94.00%

Plants that contains it

• Acanthophyllum sordidum
• Aconitum habaense
• Aconitum tanguticum
• Amyris pinnata
• Amyris texana
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Aphelandra chamissoniana
• Apium graveolens
• Asterolasia squamuligera
• Bougainvillea glabra
• Casimiroa greggii
• Catharanthus roseus
• Cinnamomum chekiangense
• Citropsis articulata
• Citrus × aurantium
• Citrus japonica
• Citrus medica
• Citrus trifoliata
• Clematis flammula
• Cyrtocymura scorpioides
• Decatropis bicolor
• Dinosperma stipitata
• Eleutherococcus spinosus
• Flindersia australis
• Foeniculum vulgare
• Gentianella magellanica
• Haplophyllum acutifolium
• Haplophyllum cappadocicum
• Haplophyllum dubium
• Haplophyllum multicaule
• Haplophyllum thesioides
• Hortia brasiliana
• Hortia superba
• Melicope semecarpifolia
• Moringa oleifera
• Nematolepis phebalioides
• Pentaceras australis
• Phellodendron amurense
• Pimpinella anisum
• Pleiospermium alatum
• Pluchea dioscoridis
• Plumbago zeylanica
• Polyalthia stenopetala
• Pseudotsuga japonica
• Pyrola rotundifolia
• Rauvolfia verticillata
• Rhadinothamnus anceps
• Rhadinothamnus rudis
• Roemeria refracta
• Sarcomelicope megistophylla
• Stevia alpina
• Strophanthus hispidus
• Strychnos henningsii
• Swinglea glutinosa
• Zanthoxylum gardneri

Cross-Links

• PubChem: 68229
• NPASS: NPC13007
• ChEMBL: CHEMBL71358
• LOTUS: LTS0194066
• wikiData: Q27104968