Cylindrol B1

Details

• Internal ID: 8746d73a-236b-40bb-b87d-c289317c185a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate
• SMILES (Canonical): CC1C(CC(=O)C(C1(C)C=CC(=CCC2=C(C=C(C(=C2O)C=O)C)O)C)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1[C@H](CC(=O)[C@@H]([C@@]1(C)/C=C/C(=C/CC2=C(C=C(C(=C2O)C=O)C)O)/C)C)OC(=O)C
• InChI: InChI=1S/C25H32O6/c1-14(7-8-19-22(29)11-15(2)20(13-26)24(19)30)9-10-25(6)16(3)21(28)12-23(17(25)4)31-18(5)27/h7,9-11,13,16-17,23,29-30H,8,12H2,1-6H3/b10-9+,14-7+/t16-,17+,23-,25+/m0/s1
• InChI Key: VSWRRSKSGIQJKK-CADSEURFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₆
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.21988874 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.20

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	98.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.35%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL3045	P05771	Protein kinase C beta	91.36%	97.63%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.16%	95.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.78%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.69%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.47%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.31%	98.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.44%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.17%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.05%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.31%	91.07%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.97%	92.68%
CHEMBL1937	Q92769	Histone deacetylase 2	83.34%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	82.80%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.77%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.65%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.79%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10526557
• LOTUS: LTS0085786
• wikiData: Q77374300