(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[[(2R,6R)-6-hydroxyoxan-2-yl]methyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

Details

• Internal ID: 5e0dfe2b-33d3-4aed-94d8-8bf890186930
• Taxonomy: Organoheterocyclic compounds > Pyranodioxins
• IUPAC Name: (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[[(2R,6R)-6-hydroxyoxan-2-yl]methyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• SMILES (Canonical): CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC4CCCC(O4)O)(C)C)OC)OCO2)O)OC)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)C[C@H]4CCC[C@@H](O4)O)(C)C)OC)OCO2)O)OC)C
• InChI: InChI=1S/C27H45NO10/c1-14-12-27(33-7,38-16(3)15(14)2)22(30)24(31)28-25-21-20(34-13-35-25)23(32-6)26(4,5)18(37-21)11-17-9-8-10-19(29)36-17/h15-23,25,29-30H,1,8-13H2,2-7H3,(H,28,31)/t15-,16-,17-,18-,19-,20+,21+,22-,23-,25+,27-/m1/s1
• InChI Key: KRUGJXMIOXHJEU-IYUMSOKMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₅NO₁₀
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.30434663 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 1.40

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	98.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.93%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.62%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	93.83%	92.88%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.01%	95.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.79%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	90.97%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.89%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	90.71%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.70%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.37%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.87%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.91%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.67%	98.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.52%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.13%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.07%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.43%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.45%	93.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.13%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	83.00%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.41%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.50%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163195049
• LOTUS: LTS0135508
• wikiData: Q105145236