CID 44419427

Details

• Internal ID: 92429c41-aace-4b72-a5a6-ebd064d624ba
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R,6S,9R,12S,15R,18S)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m1/s1
• InChI Key: GYSCAQFHASJXRS-WXWJZEDASA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₇N₃O₉
• Molecular Weight: 783.90 g/mol
• Exact Mass: 783.40948040 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 8.40

Synonyms

• CHEMBL373872

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
CHEMBL2581	P07339	Cathepsin D	98.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.92%	85.14%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.15%	85.94%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.06%	91.76%
CHEMBL221	P23219	Cyclooxygenase-1	83.47%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.55%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44419427
• LOTUS: LTS0084694
• wikiData: Q104400710