2-[[(17Z)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaene-4-carbonyl]amino]prop-2-enimidic acid

Details

• Internal ID: d27c4cea-3cf3-44bc-97ba-321f483151ec
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[[(17Z)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaene-4-carbonyl]amino]prop-2-enimidic acid
• InChI: InChI=1S/C48H48N14O14S/c1-12-26-46-61-32(24(9)76-46)42(71)52-19(4)37(66)62-34(48(10,11)73)43(72)54-21(6)45-60-31(23(8)75-45)41(70)51-18(3)36(65)53-20(5)44-57-28(15-74-44)33-25(13-14-27(55-33)38(67)50-17(2)35(49)64)47-58-29(16-77-47)39(68)59-30(22(7)63)40(69)56-26/h12-16,22,30,34,63,73H,2-6H2,1,7-11H3,(H2,49,64)(H,50,67)(H,51,70)(H,52,71)(H,53,65)(H,54,72)(H,56,69)(H,59,68)(H,62,66)/b26-12-
• InChI Key: OCCSIEQRVFOZHA-ZRGSRPPYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₈N₁₄O₁₄S
• Molecular Weight: 1077.00 g/mol
• Exact Mass: 1076.31951343 g/mol
• Topological Polar Surface Area (TPSA): 474.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 6.60
• H-Bond Acceptor: 20
• H-Bond Donor: 12
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7071	70.71%
Caco-2	-	0.8552	85.52%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4711	47.11%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8288	82.88%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9325	93.25%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.7819	78.19%
CYP3A4 substrate	+	0.7284	72.84%
CYP2C9 substrate	-	0.6080	60.80%
CYP2D6 substrate	-	0.8717	87.17%
CYP3A4 inhibition	-	0.7774	77.74%
CYP2C9 inhibition	-	0.6482	64.82%
CYP2C19 inhibition	-	0.5952	59.52%
CYP2D6 inhibition	-	0.9109	91.09%
CYP1A2 inhibition	-	0.6329	63.29%
CYP2C8 inhibition	+	0.8530	85.30%
CYP inhibitory promiscuity	-	0.6110	61.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8425	84.25%
Carcinogenicity (trinary)	Non-required	0.6377	63.77%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.7652	76.52%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6633	66.33%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.8040	80.40%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6946	69.46%
Acute Oral Toxicity (c)	III	0.5701	57.01%
Estrogen receptor binding	+	0.7109	71.09%
Androgen receptor binding	+	0.7720	77.20%
Thyroid receptor binding	+	0.6622	66.22%
Glucocorticoid receptor binding	+	0.6982	69.82%
Aromatase binding	+	0.7051	70.51%
PPAR gamma	+	0.7630	76.30%
Honey bee toxicity	-	0.6506	65.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9289	92.89%

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	99.24%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	97.84%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	97.65%	87.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.67%	93.56%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.90%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.71%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	90.02%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.69%	96.90%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.51%	83.57%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.99%	93.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.77%	95.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.52%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.45%	99.15%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	85.28%	82.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.58%	86.33%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.39%	97.53%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.94%	85.94%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	83.74%	96.47%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.64%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.14%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.49%	96.09%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.84%	85.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.49%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.11%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.03%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.80%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.45%	92.29%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.44%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.40%	91.11%
CHEMBL3891	P07384	Calpain 1	80.29%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137292083
• LOTUS: LTS0141925
• wikiData: Q105189309