Clavariopsin F

Details

• Internal ID: c01c3c4d-1247-4581-85d9-92f0ec783463
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
• SMILES (Canonical): CCC(C)C1C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(=O)N2CCCCC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1C)CC(C)C)C)CC(=O)O)C)C(C)C)C(C)C)C)C(C)C)CC3=CC=C(C=C3)OC)C(C)C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)CC(C)C)C)CC(=O)O)C)C(C)C)C(C)C)C)C(C)C)CC3=CC=C(C=C3)OC)C(C)C)C
• InChI: InChI=1S/C59H95N9O14/c1-19-37(12)49-51(72)60-31-44(69)65(15)47(34(6)7)52(73)61-40(29-38-23-25-39(81-18)26-24-38)59(80)82-50(36(10)11)58(79)68-27-21-20-22-41(68)54(75)66(16)48(35(8)9)53(74)62-46(33(4)5)57(78)64(14)43(30-45(70)71)55(76)63(13)42(28-32(2)3)56(77)67(49)17/h23-26,32-37,40-43,46-50H,19-22,27-31H2,1-18H3,(H,60,72)(H,61,73)(H,62,74)(H,70,71)/t37-,40-,41-,42-,43-,46-,47-,48-,49-,50+/m0/s1
• InChI Key: FVVVVLTXKSMHHN-ZEYDOXAQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₅N₉O₁₄
• Molecular Weight: 1154.40 g/mol
• Exact Mass: 1153.69984874 g/mol
• Topological Polar Surface Area (TPSA): 282.00 Ų
• XlogP: 6.40

Synonyms

• CHEMBL4457308

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.71%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.75%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.04%	85.14%
CHEMBL3837	P07711	Cathepsin L	95.51%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.00%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.43%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.56%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	93.41%	90.17%
CHEMBL4208	P20618	Proteasome component C5	91.60%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.35%	97.25%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.79%	82.38%
CHEMBL1902	P62942	FK506-binding protein 1A	90.42%	97.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.39%	94.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.09%	97.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.72%	90.24%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.72%	97.64%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	86.76%	96.69%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.56%	91.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.00%	90.08%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.86%	96.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.75%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.03%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.72%	100.00%
CHEMBL4616	Q92847	Ghrelin receptor	84.67%	92.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.82%	93.56%
CHEMBL2443	P49862	Kallikrein 7	83.24%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.83%	92.62%
CHEMBL4071	P08311	Cathepsin G	82.25%	94.64%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.19%	99.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.08%	99.17%
CHEMBL2535	P11166	Glucose transporter	81.93%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.79%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.24%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720980
• LOTUS: LTS0050624
• wikiData: Q105002826