Antanapeptin D

Details

• Internal ID: 1adcfb8c-e16a-4848-a29d-457dec7f18d3
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6S,9S,16S,19S)-6-benzyl-7,12,17-trimethyl-13-pent-4-ynyl-3,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• SMILES (Canonical): CC1C(OC(=O)C(N(C(=O)C2CCCN2C(=O)C(OC(=O)C(N(C(=O)C(NC1=O)C(C)C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)CCCC#C
• SMILES (Isomeric): CC1C(OC(=O)[C@@H](N(C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](NC1=O)C(C)C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)CCCC#C
• InChI: InChI=1S/C40H58N4O8/c1-11-12-14-21-31-27(8)35(45)41-32(24(2)3)37(47)42(9)30(23-28-18-15-13-16-19-28)39(49)52-34(26(6)7)38(48)44-22-17-20-29(44)36(46)43(10)33(25(4)5)40(50)51-31/h1,13,15-16,18-19,24-27,29-34H,12,14,17,20-23H2,2-10H3,(H,41,45)/t27?,29-,30-,31?,32-,33-,34-/m0/s1
• InChI Key: HGDNKULJQQBFCT-DQNVORKUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈N₄O₈
• Molecular Weight: 722.90 g/mol
• Exact Mass: 722.42546482 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 6.20

Synonyms

• (3S,6S,9S,16S,19S)-6-benzyl-7,12,17-trimethyl-13-pent-4-ynyl-3,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• (3S,6S,9S,16S,19S)-6-benzyl-7,12,17-trimethyl-13-pent-4-ynyl-3,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo(17.3.0)docosane-2,5,8,11,15,18-hexone
• RefChem:112945
• 400604-09-3
• SCHEMBL4263375
• CHEBI:200997
• DTXSID601335181
• (3S,10S,13S,16S,21aS)-13-Benzyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3,10,16-tri(propan-2-yl)decahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecine-1,4,8,11,14,17(7H,16H)-hexone

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	99.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.44%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.47%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.37%	90.08%
CHEMBL1978	P11511	Cytochrome P450 19A1	96.33%	91.76%
CHEMBL4072	P07858	Cathepsin B	95.01%	93.67%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.13%	82.38%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.34%	96.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.72%	97.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.65%	97.64%
CHEMBL1902	P62942	FK506-binding protein 1A	90.62%	97.05%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.62%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.50%	95.89%
CHEMBL3837	P07711	Cathepsin L	87.66%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.33%	93.00%
CHEMBL228	P31645	Serotonin transporter	86.89%	95.51%
CHEMBL1951	P21397	Monoamine oxidase A	86.83%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.76%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.20%	93.03%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	85.59%	96.42%
CHEMBL221	P23219	Cyclooxygenase-1	85.43%	90.17%
CHEMBL3524	P56524	Histone deacetylase 4	85.30%	92.97%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.80%	86.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.02%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.95%	99.23%
CHEMBL1949	P62937	Cyclophilin A	81.45%	98.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10865453
• LOTUS: LTS0132572
• wikiData: Q77280876