(2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid

Details

• Internal ID: 3c0bb5be-cb88-4bbf-8715-5b29b508d31a
• Taxonomy: Organoheterocyclic compounds > Pyranodioxins
• IUPAC Name: (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid
• SMILES (Canonical): CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(=O)CCCC=CC=CC(=O)O)(C)C)OC)OCO2)O)O)C
• SMILES (Isomeric): C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@@H]2[C@@H]3[C@@H]([C@H](C([C@H](O3)CC(=O)CCC/C=C/C=C/C(=O)O)(C)C)OC)OCO2)O)O)C
• InChI: InChI=1S/C30H45NO11/c1-17-15-30(37,42-19(3)18(17)2)25(35)27(36)31-28-24-23(39-16-40-28)26(38-6)29(4,5)21(41-24)14-20(32)12-10-8-7-9-11-13-22(33)34/h7,9,11,13,18-19,21,23-26,28,35,37H,1,8,10,12,14-16H2,2-6H3,(H,31,36)(H,33,34)/b9-7+,13-11+/t18-,19-,21-,23+,24+,25-,26-,28+,30-/m1/s1
• InChI Key: FEFNCJCBHKHTHJ-NJEZYTRHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₅NO₁₁
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.29926125 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: 1.70

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	99.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.53%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.27%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.44%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	92.85%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.26%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.04%	92.88%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.58%	89.50%
CHEMBL5028	O14672	ADAM10	86.27%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.16%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.75%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.59%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.84%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.37%	96.90%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.30%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.11%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.80%	96.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.67%	97.28%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.12%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.93%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.90%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.81%	96.47%
CHEMBL2581	P07339	Cathepsin D	80.45%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.02%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10817303
• LOTUS: LTS0070670
• wikiData: Q104993948