Chloropupukeanolide B

Details

• Internal ID: a88aa88d-f975-4bc3-b8ef-956852b8e865
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: methyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate
• SMILES (Canonical): CC1=CC(=C2C(=C1)OC3(C4(CC(C5(C36C(=CC5(C4)C)C7=CC(C8C(C7OO6)(O8)CC=C(C)C)O)Cl)O)C(=O)OC)OC2=O)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1)O[C@]3([C@]4(C[C@H]([C@]5([C@]36C(=C[C@]5(C4)C)C7=C[C@@H]([C@H]8[C@@]([C@@H]7OO6)(O8)CC=C(C)C)O)Cl)O)C(=O)OC)OC2=O)O
• InChI: InChI=1S/C32H33ClO11/c1-14(2)6-7-29-23-16(10-19(35)24(29)41-29)17-11-27(4)13-28(26(38)39-5)12-21(36)30(27,33)31(17,44-43-23)32(28)40-20-9-15(3)8-18(34)22(20)25(37)42-32/h6,8-11,19,21,23-24,34-36H,7,12-13H2,1-5H3/t19-,21+,23+,24-,27-,28-,29+,30-,31+,32+/m0/s1
• InChI Key: LXBANIVXZDWATL-QWLKSUECSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₃ClO₁₁
• Molecular Weight: 629.00 g/mol
• Exact Mass: 628.1711396 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 2.60

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	99.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.72%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.71%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.69%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.06%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.41%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	91.06%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.76%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.28%	85.30%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.92%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.62%	89.00%
CHEMBL4208	P20618	Proteasome component C5	86.14%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.66%	94.00%
CHEMBL5028	O14672	ADAM10	82.84%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.60%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.86%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.73%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	80.44%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45102452
• LOTUS: LTS0127412
• wikiData: Q77376407