Microsclerodermin M

Details

• Internal ID: 04e9d65f-1ad1-4deb-babe-3017a8e61fd7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1R,4S,5R,9R,16R,23R)-5-[(1S,2S)-1,2-dihydroxy-9-phenylnona-4,6,8-trienyl]-4,9,23-trihydroxy-16-(1H-indol-3-ylmethyl)-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone
• InChI: InChI=1S/C44H54N8O12/c1-52-25-37(58)48-31(18-27-22-45-30-16-11-10-15-29(27)30)42(62)47-24-36(57)46-23-28(53)19-34(55)50-39(41(61)43(63)49-33-20-35(56)51-44(33,64)21-38(52)59)40(60)32(54)17-9-4-2-3-6-12-26-13-7-5-8-14-26/h2-16,22,28,31-33,39-41,45,53-54,60-61,64H,17-21,23-25H2,1H3,(H,46,57)(H,47,62)(H,48,58)(H,49,63)(H,50,55)(H,51,56)/t28-,31-,32+,33-,39-,40-,41+,44-/m1/s1
• InChI Key: QHVAQCHLFYOGDB-UIXLQRKESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₄N₈O₁₂
• Molecular Weight: 886.90 g/mol
• Exact Mass: 886.38611919 g/mol
• Topological Polar Surface Area (TPSA): 312.00 Ų
• XlogP: -1.40

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
CHEMBL4040	P28482	MAP kinase ERK2	99.61%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.34%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	99.03%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.63%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.49%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.25%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	95.06%	94.75%
CHEMBL1902	P62942	FK506-binding protein 1A	94.63%	97.05%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.63%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.80%	89.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.10%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.97%	90.08%
CHEMBL217	P14416	Dopamine D2 receptor	92.82%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.88%	86.33%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	90.87%	96.39%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.14%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.00%	91.49%
CHEMBL228	P31645	Serotonin transporter	89.44%	95.51%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.23%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.21%	99.23%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.08%	88.42%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.99%	96.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.71%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.14%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.68%	95.83%
CHEMBL3524	P56524	Histone deacetylase 4	85.37%	92.97%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.77%	92.62%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	84.14%	95.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	83.75%	92.12%
CHEMBL222	P23975	Norepinephrine transporter	83.07%	96.06%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.07%	91.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.94%	89.62%
CHEMBL4302	P08183	P-glycoprotein 1	82.87%	92.98%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.34%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585580
• LOTUS: LTS0214358
• wikiData: Q77479333