[(1R,2Z,4Z,6R,7R,10Z,12Z,14Z,16R,17R,19S,21S,22R)-7-[(2R,3S,4R)-4-acetamido-3-hydroxypentan-2-yl]-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-21-yl] carbamate

Details

• Internal ID: 5f21b9bd-2797-4c0f-8fea-b9d360d11d7a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Carbamic acids and derivatives > Carbamate esters
• IUPAC Name: [(1R,2Z,4Z,6R,7R,10Z,12Z,14Z,16R,17R,19S,21S,22R)-7-[(2R,3S,4R)-4-acetamido-3-hydroxypentan-2-yl]-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-21-yl] carbamate
• SMILES (Canonical): CC1C=CC(=CC2C=CC3C(C2(C=CC(=CC=CC(=O)OC1C(C)C(C(C)NC(=O)C)O)C)C)CC(CC3OC(=O)N)OC)C
• SMILES (Isomeric): C[C@@H]1/C=C\C(=C/[C@H]2C=C[C@@H]3[C@H]([C@]2(/C=C\C(=C/C=C\C(=O)O[C@H]1[C@H](C)[C@@H]([C@@H](C)NC(=O)C)O)\C)C)C[C@@H](C[C@@H]3OC(=O)N)OC)\C
• InChI: InChI=1S/C36H52N2O7/c1-21-10-9-11-32(40)45-34(24(4)33(41)25(5)38-26(6)39)23(3)13-12-22(2)18-27-14-15-29-30(36(27,7)17-16-21)19-28(43-8)20-31(29)44-35(37)42/h9-18,23-25,27-31,33-34,41H,19-20H2,1-8H3,(H2,37,42)(H,38,39)/b11-9-,13-12-,17-16-,21-10-,22-18-/t23-,24-,25-,27-,28+,29-,30-,31+,33+,34-,36+/m1/s1
• InChI Key: ZHDISDMFKHVMGN-OGSRAVQDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₂N₂O₇
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.37745200 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 5.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.05%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.23%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	91.01%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	90.66%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.11%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.35%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.48%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.61%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.49%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.77%	99.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.26%	85.30%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.95%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.73%	97.25%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.59%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.92%	89.00%
CHEMBL5028	O14672	ADAM10	81.78%	97.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.02%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.72%	96.00%
CHEMBL2581	P07339	Cathepsin D	80.51%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.34%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101184674
• LOTUS: LTS0010944
• wikiData: Q104403208