Keratinicyclin C

Details

• Internal ID: 59d57df1-3ad6-412c-abe5-e78000463a51
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (1S,2R,18R,22R,25S,28R,31R,43S)-51-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-25-benzyl-5-chloro-35,38,40-trihydroxy-20,23,26,29,45,47-hexaoxo-7,13,19-trioxa-21,24,27,30,44,46-hexazanonacyclo[29.14.2.23,6.214,17.18,12.132,36.010,28.018,22.037,42]tripentaconta-3,5,8,10,12(51),14(50),15,17(49),32(48),33,35,37(42),38,40,52-pentadecaene-43-carboxylic acid
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C7C(=O)NC(C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)C(C(=O)N7)NC(=O)C5NC(=O)C(NC(=O)C1C(C2=CC=C(O4)C=C2)OC(=O)N1)CC1=CC=CC=C1)O)C(=O)O)OC1CC(C(C(O1)C)OC)N)Cl)CO)O)O)N)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@@H]([C@H](C(O1)C)O)N)OC1=CC=C(C=C1)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N6)CC2=CC=CC=C2)NC(=O)O1)O)C(=O)O)N)OC
• InChI: InChI=1S/C71H75ClN8O25/c1-27-56(85)39(73)24-48(97-27)103-63-58(87)57(86)47(26-81)101-70(63)104-62-45-20-33-21-46(62)100-44-16-12-32(19-38(44)72)61(102-49-25-40(74)59(96-3)28(2)98-49)54-68(92)78-53(69(93)94)37-22-34(82)23-43(84)50(37)36-18-31(11-15-42(36)83)51(65(89)79-54)77-66(90)52(33)76-64(88)41(17-29-7-5-4-6-8-29)75-67(91)55-60(105-71(95)80-55)30-9-13-35(99-45)14-10-30/h4-16,18-23,27-28,39-41,47-49,51-61,63,70,81-87H,17,24-26,73-74H2,1-3H3,(H,75,91)(H,76,88)(H,77,90)(H,78,92)(H,79,89)(H,80,95)(H,93,94)/t27?,28-,39-,40-,41-,47+,48-,49-,51+,52+,53-,54-,55+,56-,57+,58-,59-,60+,61+,63+,70-/m0/s1
• InChI Key: NCGSJZWZGVQTMS-XHASBCFDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₁H₇₅ClN₈O₂₅
• Molecular Weight: 1475.80 g/mol
• Exact Mass: 1474.4531876 g/mol
• Topological Polar Surface Area (TPSA): 498.00 Ų
• XlogP: -0.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.30%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	99.11%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.40%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.28%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.88%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.75%	99.15%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	94.34%	97.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.76%	95.50%
CHEMBL4208	P20618	Proteasome component C5	93.02%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.92%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.16%	94.00%
CHEMBL204	P00734	Thrombin	88.96%	96.01%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.83%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.21%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	87.56%	95.93%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.45%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.29%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	87.03%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	84.63%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.20%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.36%	92.62%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	81.44%	95.48%
CHEMBL3384	Q16512	Protein kinase N1	81.42%	80.71%
CHEMBL2535	P11166	Glucose transporter	81.14%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683567
• LOTUS: LTS0127747
• wikiData: Q105177192