(4R,5E,7E,10E,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one

Details

• Internal ID: 8ca3934b-6c90-4f94-9eeb-78ce9b89a9a7
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (4R,5E,7E,10E,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
• SMILES (Canonical): CC1=CCC=CC=CC(CCC2=CC(C1)OC2=O)C(C)C
• SMILES (Isomeric): C/C/1=C\C/C=C/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C
• InChI: InChI=1S/C19H26O2/c1-14(2)16-9-7-5-4-6-8-15(3)12-18-13-17(11-10-16)19(20)21-18/h4-5,7-9,13-14,16,18H,6,10-12H2,1-3H3/b5-4+,9-7+,15-8+/t16-,18-/m1/s1
• InChI Key: XGOUVUGDMGCMPG-MRVRVHHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₂
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.10

Synonyms

There are no found synonyms.

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.28%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.71%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.18%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.48%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.41%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.50%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.68%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.13%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.70%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.88%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	81.17%	94.73%

Plants that contains it

• Croton gratissimus

Cross-Links

• PubChem: 163188442
• LOTUS: LTS0016349
• wikiData: Q105327713