Cherimolacyclopeptide C

Details

• Internal ID: 0a129022-c41f-472b-b931-b0464b966fc4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,9S,12S,15S,18S,24S)-9-[(2S)-butan-2-yl]-12-(1H-indol-3-ylmethyl)-15,18-dimethyl-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
• SMILES (Canonical): CCC(C)C1C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC4=CNC5=CC=CC=C54)C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CNC5=CC=CC=C54)C)C
• InChI: InChI=1S/C35H48N8O7/c1-5-19(2)29-35(50)43-15-9-13-27(43)34(49)42-14-8-12-26(42)33(48)37-18-28(44)38-20(3)30(45)39-21(4)31(46)40-25(32(47)41-29)16-22-17-36-24-11-7-6-10-23(22)24/h6-7,10-11,17,19-21,25-27,29,36H,5,8-9,12-16,18H2,1-4H3,(H,37,48)(H,38,44)(H,39,45)(H,40,46)(H,41,47)/t19-,20-,21-,25-,26-,27-,29-/m0/s1
• InChI Key: MGVKXKSMRFXMCF-OAAOFIGVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈N₈O₇
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.36459590 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 1.50

Synonyms

• CHEMBL510705

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	99.55%	98.95%
CHEMBL333	P08253	Matrix metalloproteinase-2	99.22%	96.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.37%	90.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.59%	97.64%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.51%	92.12%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.74%	88.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.41%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	94.26%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.20%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	93.81%	92.97%
CHEMBL228	P31645	Serotonin transporter	92.86%	95.51%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.44%	90.71%
CHEMBL240	Q12809	HERG	91.87%	89.76%
CHEMBL255	P29275	Adenosine A2b receptor	90.92%	98.59%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.86%	99.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.78%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.44%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	90.05%	97.05%
CHEMBL2443	P49862	Kallikrein 7	89.78%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.72%	85.14%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	88.59%	96.39%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.36%	93.03%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	88.18%	91.43%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.02%	83.10%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	87.91%	96.69%
CHEMBL4071	P08311	Cathepsin G	87.82%	94.64%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	87.11%	97.50%
CHEMBL1978	P11511	Cytochrome P450 19A1	87.10%	91.76%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.03%	94.66%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.76%	89.00%
CHEMBL1949	P62937	Cyclophilin A	85.61%	98.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.68%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.41%	93.99%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.15%	95.83%
CHEMBL2996	Q05655	Protein kinase C delta	84.08%	97.79%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.78%	92.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.62%	99.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.80%	82.38%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.58%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.16%	97.14%

Plants that contains it

• Alstonia angustiloba
• Amphiachyris dracunculoides
• Annona cherimola
• Baccharis grandicapitulata
• Beesia calthifolia
• Boschniakia rossica
• Botrychium ternatum
• Bursera kerberi
• Clerodendrum trichotomum
• Clinacanthus nutans
• Crotalaria stolzii
• Curcuma aeruginosa
• Delphinium giraldii
• Eucalyptus albens
• Euonymus fortunei
• Euploca racemosa
• Hedysarum gmelinii
• Helenium integrifolium
• Juniperus scopulorum
• Lasianthaea podocephala
• Lupinus cosentinii
• Melampodium leucanthum
• Myrica pensylvanica
• Neopallasia pectinata
• Papaver pseudocanescens
• Pellacalyx axillaris
• Peperomia filiformis
• Phlomis crinita
• Psidium acutangulum
• Pyrolirion flavum
• Renealmia alpinia
• Rhododendron mucronulatum
• Seseli libanotis
• Sideritis dasygnaphala
• Stellaria media
• Tephroseris kirilowii
• Tephroseris palustris

Cross-Links

• PubChem: 11216146
• NPASS: NPC171317
• ChEMBL: CHEMBL510705
• LOTUS: LTS0100389
• wikiData: Q105163604