Cephalanone D

Details

• Internal ID: 74480915-9be2-4f15-a8bf-6cc053a05541
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: (E)-4-[(1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl)oxy]-2-methylbut-2-enoic acid
• SMILES (Canonical): CC1=CC(=C2C(=C1)OC(C3=C(C2=O)C=CC=C3OCC=C(C)C(=O)O)OC)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1)OC(C3=C(C2=O)C=CC=C3OC/C=C(\C)/C(=O)O)OC)O
• InChI: InChI=1S/C21H20O7/c1-11-9-14(22)18-16(10-11)28-21(26-3)17-13(19(18)23)5-4-6-15(17)27-8-7-12(2)20(24)25/h4-7,9-10,21-22H,8H2,1-3H3,(H,24,25)/b12-7+
• InChI Key: RBJGUISHIUYGSQ-KPKJPENVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₇
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.12090297 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.71%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.54%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.16%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.94%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.66%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.63%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	92.96%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.70%	94.80%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.17%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.33%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.28%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.89%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.39%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.25%	96.00%
CHEMBL2535	P11166	Glucose transporter	87.58%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.10%	94.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.30%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.14%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584632
• LOTUS: LTS0103986
• wikiData: Q77372889