Mohangamide A

Details

• Internal ID: 46217067-d2cf-46fe-992c-d3f8bbab0b17
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-6,28-bis(2-amino-2-oxoethyl)-12,34-dibenzyl-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecazacyclotetratetracont-21-yl]-3-[(3S)-3-[(Z)-pent-1-enyl]-2,3-dihydro-1H-pyridin-4-ylidene]propanamide
• InChI: InChI=1S/C107H139N17O26/c1-13-15-19-31-70-32-25-26-33-71(70)39-45-88(133)119-92-64(9)149-106(147)82(58-125)117-96(137)80(55-86(108)131)115-102(143)90(62(7)127)121-99(140)79(52-67-29-23-18-24-30-67)112-95(136)77(50-61(5)6)114-101(142)85(54-69-37-43-75(130)44-38-69)124(12)105(146)93(120-89(134)46-40-72-47-48-110-57-73(72)34-20-16-14-2)65(10)150-107(148)83(59-126)118-97(138)81(56-87(109)132)116-103(144)91(63(8)128)122-98(139)78(51-66-27-21-17-22-28-66)111-94(135)76(49-60(3)4)113-100(141)84(123(11)104(92)145)53-68-35-41-74(129)42-36-68/h17-45,47-48,53-54,60-65,73,76-83,90-93,110,125-130H,13-16,46,49-52,55-59H2,1-12H3,(H2,108,131)(H2,109,132)(H,111,135)(H,112,136)(H,113,141)(H,114,142)(H,115,143)(H,116,144)(H,117,137)(H,118,138)(H,119,133)(H,120,134)(H,121,140)(H,122,139)/b31-19-,34-20-,45-39+,72-40-,84-53+,85-54+/t62-,63-,64+,65+,73+,76-,77-,78+,79+,80-,81-,82-,83-,90-,91-,92-,93-/m0/s1
• InChI Key: NFKJWNZPLBEZNG-BMVAUADASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₇H₁₃₉N₁₇O₂₆
• Molecular Weight: 2079.30 g/mol
• Exact Mass: 2079.01107244 g/mol
• Topological Polar Surface Area (TPSA): 662.00 Ų
• XlogP: 7.70

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
CHEMBL2581	P07339	Cathepsin D	99.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.22%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.43%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.10%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.09%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.97%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.69%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.47%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.41%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.09%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	89.87%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.54%	94.45%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.81%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.44%	99.23%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.29%	95.00%
CHEMBL230	P35354	Cyclooxygenase-2	86.22%	89.63%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.76%	91.71%
CHEMBL3891	P07384	Calpain 1	83.40%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.99%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.16%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.77%	89.50%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.26%	96.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.16%	97.25%
CHEMBL3384	Q16512	Protein kinase N1	80.58%	80.71%
CHEMBL1949	P62937	Cyclophilin A	80.16%	98.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588740
• LOTUS: LTS0165045
• wikiData: Q105178522