Patellazole B

Details

• Internal ID: b20d78f4-33be-4aec-855f-64ebca4c7258
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate
• SMILES (Canonical): CC1CCC(C(=O)OC(C(C=CC=C(C(C(C(C(CC=CC(C(=O)C(C(C1)O)C)C)C)O)O)OC)C)C)C(C)(C=C(C)CC2=CSC(=N2)C3(C(O3)C)C)O)(C)OC(=O)C(C)C(C)O
• SMILES (Isomeric): CC1CCC(C(=O)OC(C(/C=C/C=C(/C(C(C(C(C/C=C\C(C(=O)C(C(C1)O)C)C)C)O)O)OC)\C)C)C(C)(/C=C(/C)\CC2=CSC(=N2)C3(C(O3)C)C)O)(C)OC(=O)C(C)C(C)O
• InChI: InChI=1S/C49H77NO12S/c1-27-21-22-48(12,62-44(56)33(7)35(9)51)46(57)60-43(47(11,58)25-28(2)23-37-26-63-45(50-37)49(13)36(10)61-49)32(6)20-16-19-31(5)42(59-14)41(55)40(54)30(4)18-15-17-29(3)39(53)34(8)38(52)24-27/h15-17,19-20,25-27,29-30,32-36,38,40-43,51-52,54-55,58H,18,21-24H2,1-14H3/b17-15-,20-16+,28-25-,31-19+
• InChI Key: YAVOPZRQLVNNOF-SADQWLRDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₇NO₁₂S
• Molecular Weight: 904.20 g/mol
• Exact Mass: 903.51664807 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 6.70

Synonyms

• NSC613013
• SCHEMBL1230933
• NSC-613013

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
CHEMBL230	P35354	Cyclooxygenase-2	99.34%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.15%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.08%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.57%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.23%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.27%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.14%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	90.62%	91.19%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	90.57%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.40%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.32%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	89.68%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.99%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.94%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.80%	93.56%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.52%	97.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.20%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.09%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	86.77%	94.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.48%	92.68%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.23%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	86.00%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.44%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.89%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.80%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.60%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.29%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.10%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.72%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.06%	85.30%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.90%	91.24%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.47%	89.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.30%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5386505
• LOTUS: LTS0211225
• wikiData: Q105345611