3-[(6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-aminooxy-1-hydroxyethyl]-15,21,24-tris(carboxymethyl)-30-[[(2S)-1,3-dihydroxy-2-[[hydroxy-(3-propyloxiran-2-yl)methylidene]amino]propylidene]amino]-5,8,11,14,17,20,23,26,29-nonahydroxy-18-(4-hydroxyphenyl)-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-6-yl]propanoic acid

Details

• Internal ID: e6edee8d-e76e-486b-8942-dd6a6860886b
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[(6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-aminooxy-1-hydroxyethyl]-15,21,24-tris(carboxymethyl)-30-[[(2S)-1,3-dihydroxy-2-[[hydroxy-(3-propyloxiran-2-yl)methylidene]amino]propylidene]amino]-5,8,11,14,17,20,23,26,29-nonahydroxy-18-(4-hydroxyphenyl)-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-6-yl]propanoic acid
• InChI: InChI=1S/C66H80N14O26/c1-3-8-46-55(106-46)65(102)77-44(27-81)61(98)79-52-29(2)105-66(103)43(20-32-25-69-37-12-7-5-10-35(32)37)76-57(94)38(17-18-48(85)86)71-64(101)54(45(83)28-104-67)78-47(84)26-70-56(93)40(21-49(87)88)75-63(100)53(30-13-15-33(82)16-14-30)80-60(97)42(23-51(91)92)73-59(96)41(22-50(89)90)72-58(95)39(74-62(52)99)19-31-24-68-36-11-6-4-9-34(31)36/h4-7,9-16,24-25,29,38-46,52-55,68-69,81-83H,3,8,17-23,26-28,67H2,1-2H3,(H,70,93)(H,71,101)(H,72,95)(H,73,96)(H,74,99)(H,75,100)(H,76,94)(H,77,102)(H,78,84)(H,79,98)(H,80,97)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t29-,38+,39-,40+,41+,42+,43?,44+,45-,46?,52+,53-,54-,55?/m1/s1
• InChI Key: OYTPSPKZJVQSBI-WAGJUOOTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₈₀N₁₄O₂₆
• Molecular Weight: 1485.40 g/mol
• Exact Mass: 1484.53681871 g/mol
• Topological Polar Surface Area (TPSA): 674.00 Ų
• XlogP: -1.60

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	99.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.06%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	97.69%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.66%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.00%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.65%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	93.45%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.45%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.91%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.15%	99.17%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.10%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.05%	89.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.74%	82.38%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.13%	97.31%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.12%	97.64%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.91%	94.08%
CHEMBL255	P29275	Adenosine A2b receptor	87.58%	98.59%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.33%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	85.88%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.16%	94.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.96%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.31%	94.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.73%	94.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.69%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.23%	83.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163191843
• LOTUS: LTS0216916
• wikiData: Q105203537