2-[[2-[[2-[[2-[[12,15,22,29,36,39-Hexahydroxy-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-(methylsulfanylmethyl)-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaene-4-carbonyl]amino]-1-hydroxyprop-2-enylidene]amino]-1-hydroxyprop-2-enylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid

Details

• Internal ID: 33d1eb7a-688c-4bf0-b7e5-d9036f1d603d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-(methylsulfanylmethyl)-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaene-4-carbonyl]amino]-1-hydroxyprop-2-enylidene]amino]-1-hydroxyprop-2-enylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid
• InChI: InChI=1S/C52H48N16O15S4/c1-19(38(70)55-20(2)41(73)60-25(7)52(80)81)54-39(71)21(3)56-43(75)28-11-10-27-37(62-28)29-13-82-48(64-29)23(5)58-40(72)22(4)57-45(77)32-17-86-50(66-32)24(6)59-44(76)31-16-85-35(61-31)12-53-42(74)30-14-83-49(65-30)34(15-84-9)63-47(79)36(26(8)69)68-46(78)33-18-87-51(27)67-33/h10-11,13-14,16-18,24,26,34,36,69H,1-5,7,12,15H2,6,8-9H3,(H,53,74)(H,54,71)(H,55,70)(H,56,75)(H,57,77)(H,58,72)(H,59,76)(H,60,73)(H,63,79)(H,68,78)(H,80,81)
• InChI Key: GATPMIKWKVOBMF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₄₈N₁₆O₁₅S₄
• Molecular Weight: 1265.30 g/mol
• Exact Mass: 1264.23678958 g/mol
• Topological Polar Surface Area (TPSA): 594.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 7.94
• H-Bond Acceptor: 24
• H-Bond Donor: 12
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7010	70.10%
Caco-2	-	0.8552	85.52%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4380	43.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8188	81.88%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9233	92.33%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8155	81.55%
CYP3A4 substrate	+	0.7424	74.24%
CYP2C9 substrate	-	0.8041	80.41%
CYP2D6 substrate	-	0.8730	87.30%
CYP3A4 inhibition	-	0.9247	92.47%
CYP2C9 inhibition	-	0.7625	76.25%
CYP2C19 inhibition	-	0.7419	74.19%
CYP2D6 inhibition	-	0.9063	90.63%
CYP1A2 inhibition	-	0.7258	72.58%
CYP2C8 inhibition	+	0.8444	84.44%
CYP inhibitory promiscuity	-	0.8966	89.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.7583	75.83%
Skin corrosion	-	0.9215	92.15%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6741	67.41%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8233	82.33%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5704	57.04%
Acute Oral Toxicity (c)	III	0.5809	58.09%
Estrogen receptor binding	+	0.5934	59.34%
Androgen receptor binding	+	0.7567	75.67%
Thyroid receptor binding	+	0.7225	72.25%
Glucocorticoid receptor binding	+	0.7699	76.99%
Aromatase binding	+	0.7530	75.30%
PPAR gamma	+	0.7853	78.53%
Honey bee toxicity	-	0.6205	62.05%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9088	90.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.95%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	97.77%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	97.08%	83.82%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.92%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.83%	96.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	94.48%	87.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.81%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.91%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.82%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.78%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.39%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.12%	96.90%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.22%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.26%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.25%	96.38%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.52%	97.53%
CHEMBL3891	P07384	Calpain 1	83.41%	93.04%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	83.34%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.87%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.12%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.05%	97.50%
CHEMBL5747	Q92793	CREB-binding protein	81.76%	95.12%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.61%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.41%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.90%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.60%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136871971
• LOTUS: LTS0062521
• wikiData: Q105106247