(L-Ser7)MC-E(OMe)E(OMe)

Details

• Internal ID: 1d0cadcd-07b0-4755-bafa-fbf9ad24d7ce
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S,5R,8S,11R,12S,15S,18S,19S,22R)-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• InChI: InChI=1S/C48H69N7O17/c1-25(22-26(2)36(70-6)23-30-12-10-9-11-13-30)14-15-31-27(3)41(60)54-34(47(66)67)16-19-37(57)50-35(24-56)46(65)49-29(5)43(62)53-33(18-21-39(59)72-8)45(64)55-40(48(68)69)28(4)42(61)52-32(44(63)51-31)17-20-38(58)71-7/h9-15,22,26-29,31-36,40,56H,16-21,23-24H2,1-8H3,(H,49,65)(H,50,57)(H,51,63)(H,52,61)(H,53,62)(H,54,60)(H,55,64)(H,66,67)(H,68,69)/b15-14+,25-22+/t26-,27-,28-,29+,31-,32-,33-,34+,35-,36-,40+/m0/s1
• InChI Key: AMOBUNZQEUJLCJ-WBINVAHYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₉N₇O₁₇
• Molecular Weight: 1016.10 g/mol
• Exact Mass: 1015.47499376 g/mol
• Topological Polar Surface Area (TPSA): 360.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -1.07
• H-Bond Acceptor: 15
• H-Bond Donor: 10
• Rotatable Bonds: 16

Synonyms

• (L-Ser7)MC-E(OMe)E(OMe)
• (2S,5R,8S,11R,12S,15S,18S,19S,22R)-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• (2S,5R,8S,11R,12S,15S,18S,19S,22R)-2-(hydroxymethyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• RefChem:70128
• (2S,5R,8S,11R,12S,15S,18S,19S,22R)-2-(hydroxymethyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• CHEBI:214207
• DTXSID201046455
• NS00114507

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7147	71.47%
Caco-2	-	0.8651	86.51%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7804	78.04%
OATP2B1 inhibitior	-	0.7185	71.85%
OATP1B1 inhibitior	+	0.8207	82.07%
OATP1B3 inhibitior	+	0.9075	90.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9309	93.09%
P-glycoprotein inhibitior	+	0.7492	74.92%
P-glycoprotein substrate	+	0.8042	80.42%
CYP3A4 substrate	+	0.7078	70.78%
CYP2C9 substrate	-	0.8204	82.04%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	-	0.7965	79.65%
CYP2C9 inhibition	-	0.8620	86.20%
CYP2C19 inhibition	-	0.9039	90.39%
CYP2D6 inhibition	-	0.9199	91.99%
CYP1A2 inhibition	-	0.8535	85.35%
CYP2C8 inhibition	+	0.6900	69.00%
CYP inhibitory promiscuity	-	0.9408	94.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6781	67.81%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9014	90.14%
Skin irritation	-	0.7845	78.45%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6867	68.67%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.8701	87.01%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7393	73.93%
Acute Oral Toxicity (c)	III	0.6283	62.83%
Estrogen receptor binding	+	0.8024	80.24%
Androgen receptor binding	+	0.6992	69.92%
Thyroid receptor binding	+	0.5847	58.47%
Glucocorticoid receptor binding	+	0.6489	64.89%
Aromatase binding	+	0.5858	58.58%
PPAR gamma	+	0.7817	78.17%
Honey bee toxicity	-	0.7191	71.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5176	51.76%

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	99.84%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.37%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.27%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.35%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.21%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.92%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.38%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.39%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.90%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.45%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	86.23%	91.19%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	85.56%	95.42%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.27%	91.71%
CHEMBL1937	Q92769	Histone deacetylase 2	84.05%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.82%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.54%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.90%	95.83%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.04%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683848
• LOTUS: LTS0171094
• wikiData: Q105096391