Halstoctacosanolide B

Details

• Internal ID: a819c404-afc2-4d5e-bea8-8b9780c91af1
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione
• InChI: InChI=1S/C48H78O11/c1-11-39(49)37(10)43(53)27-45(55)44(54)25-30(3)24-35(8)46-28-42(52)32(5)16-14-12-13-15-31(4)41(51)26-38-19-18-36(9)48(57,59-38)22-21-29(2)23-34(7)40(50)20-17-33(6)47(56)58-46/h12-14,16-17,21,23,25,31-32,35-40,42-46,49-50,52-55,57H,11,15,18-20,22,24,26-28H2,1-10H3/b13-12+,16-14+,29-21-,30-25+,33-17+,34-23+
• InChI Key: KRDDIOSQXDNLBO-ZISWDFRWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₁
• Molecular Weight: 831.10 g/mol
• Exact Mass: 830.55441330 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 6.70

Synonyms

• (3E,7E,9Z,21E,23E)-3,7,9,13,19,25-Hexamethyl-6,12,26-trihydroxy-12,16-epoxy-28-[(3E)-1,3,9-trimethyl-5,6,8,10-tetrahydroxy-3-dodecenyl]-1-oxacyclooctacosa-3,7,9,21,23-pentaene-2,18-dione
• (3Z,5E,9E,17E,19E)-1,7,15-Trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.77%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.77%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.70%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.73%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.19%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	92.14%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.08%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.36%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.29%	94.80%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	91.12%	95.52%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.65%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	90.49%	90.17%
CHEMBL325	Q13547	Histone deacetylase 1	90.11%	95.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.11%	97.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.84%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.94%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.78%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.41%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.27%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.55%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.44%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.14%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	83.41%	97.05%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.35%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	81.88%	95.93%
CHEMBL1871	P10275	Androgen Receptor	81.50%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.63%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10056297
• LOTUS: LTS0058113
• wikiData: Q75064312