4-[2-Hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid

Details

• Internal ID: 3a2b62e4-fe10-4330-8745-f31fedacda49
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 4-[2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
• SMILES (Canonical): CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)C)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)O)O)O)OC)C
• SMILES (Isomeric): CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)C)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)O)O)O)OC)C
• InChI: InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)
• InChI Key: PQLOHEMXTLVMFP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₀O₁₁
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.41356273 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 6.60

Synonyms

• DTXSID501098336
• 303009-07-6
• 1-[Tetrahydro-2-hydroxy-2-[2-hydroxy-3-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl)-1-methylbutyl]-5-methyl-6-(1-methylethyl)-2H-pyran-4-yl] 2-butenedioate

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.52%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.81%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.38%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.21%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	91.11%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.15%	94.08%
CHEMBL1902	P62942	FK506-binding protein 1A	90.03%	97.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.84%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.45%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.03%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.79%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.90%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.15%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.04%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.98%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.87%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.31%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.13%	95.89%
CHEMBL5028	O14672	ADAM10	81.97%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.77%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.16%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.08%	97.09%
CHEMBL2581	P07339	Cathepsin D	80.90%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.51%	93.00%
CHEMBL2535	P11166	Glucose transporter	80.05%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75287497
• LOTUS: LTS0200103
• wikiData: Q104195235