3-[(3S,6S,9R,12S,15S,18S,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-18-[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-13-oxohexadecan-2-yl]-15,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide

Details

• Internal ID: f1985283-74ad-48d1-9d75-0ea624c0f7aa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 3-[(3S,6S,9R,12S,15S,18S,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-18-[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-13-oxohexadecan-2-yl]-15,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
• InChI: InChI=1S/C60H102N12O16/c1-13-24-38(74)26-22-20-18-16-15-17-19-21-25-34(7)47-50(77)58(85)67-46(33(5)6)55(82)64-39(14-2)52(79)69-48(36(9)73)57(84)66-45(32(3)4)56(83)65-40(28-29-43(61)75)53(80)63-35(8)51(78)70-49(37(10)88-12)60(87)71(11)42(31-44(62)76)59(86)72-30-23-27-41(72)54(81)68-47/h14,32-37,40-42,45-50,73,77H,13,15-31H2,1-12H3,(H2,61,75)(H2,62,76)(H,63,80)(H,64,82)(H,65,83)(H,66,84)(H,67,85)(H,68,81)(H,69,79)(H,70,78)/t34-,35+,36+,37+,40-,41-,42-,45-,46-,47+,48-,49-,50+/m0/s1
• InChI Key: NCWIBNGDUDTBCU-WSVFCOLNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₁₀₂N₁₂O₁₆
• Molecular Weight: 1247.50 g/mol
• Exact Mass: 1246.75367521 g/mol
• Topological Polar Surface Area (TPSA): 426.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): -0.61
• H-Bond Acceptor: 16
• H-Bond Donor: 12
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6767	67.67%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5842	58.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8090	80.90%
OATP1B3 inhibitior	+	0.8900	89.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8817	88.17%
BSEP inhibitior	+	0.9321	93.21%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8876	88.76%
CYP3A4 substrate	+	0.7416	74.16%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8690	86.90%
CYP3A4 inhibition	-	0.8799	87.99%
CYP2C9 inhibition	-	0.8650	86.50%
CYP2C19 inhibition	-	0.8685	86.85%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	-	0.8630	86.30%
CYP2C8 inhibition	+	0.7491	74.91%
CYP inhibitory promiscuity	-	0.9845	98.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5538	55.38%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.7616	76.16%
Skin corrosion	-	0.9064	90.64%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6456	64.56%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5019	50.19%
skin sensitisation	-	0.8667	86.67%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6973	69.73%
Acute Oral Toxicity (c)	III	0.6452	64.52%
Estrogen receptor binding	+	0.6644	66.44%
Androgen receptor binding	+	0.7156	71.56%
Thyroid receptor binding	+	0.6103	61.03%
Glucocorticoid receptor binding	+	0.7134	71.34%
Aromatase binding	+	0.7333	73.33%
PPAR gamma	+	0.7855	78.55%
Honey bee toxicity	-	0.6996	69.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5176	51.76%
Fish aquatic toxicity	+	0.7297	72.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.62%	96.09%
CHEMBL325	Q13547	Histone deacetylase 1	99.60%	95.92%
CHEMBL1937	Q92769	Histone deacetylase 2	99.28%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	98.10%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.05%	94.66%
CHEMBL3837	P07711	Cathepsin L	97.39%	96.61%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	97.39%	82.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.15%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.63%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.40%	95.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.14%	96.31%
CHEMBL221	P23219	Cyclooxygenase-1	94.41%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.33%	97.25%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	93.51%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.44%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.10%	96.47%
CHEMBL1902	P62942	FK506-binding protein 1A	93.00%	97.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.59%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.35%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.28%	95.56%
CHEMBL2443	P49862	Kallikrein 7	92.26%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.12%	85.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.18%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.64%	90.71%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.99%	92.12%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.03%	95.71%
CHEMBL4040	P28482	MAP kinase ERK2	88.70%	83.82%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.64%	93.03%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.44%	97.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.40%	100.00%
CHEMBL1949	P62937	Cyclophilin A	88.35%	98.57%
CHEMBL332	P03956	Matrix metalloproteinase-1	87.84%	94.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.55%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.18%	89.50%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	87.16%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.90%	93.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.67%	97.64%
CHEMBL1871	P10275	Androgen Receptor	86.30%	96.43%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.87%	91.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.74%	99.23%
CHEMBL299	P17252	Protein kinase C alpha	85.70%	98.03%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.58%	95.27%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.46%	92.32%
CHEMBL228	P31645	Serotonin transporter	84.52%	95.51%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.29%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.22%	89.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.09%	97.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.96%	97.29%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.91%	91.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.43%	98.75%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.11%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.72%	92.86%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.37%	98.33%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	81.28%	92.38%
CHEMBL2474	P53582	Methionine aminopeptidase 1	81.16%	97.09%
CHEMBL3045	P05771	Protein kinase C beta	81.10%	97.63%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.61%	88.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.36%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162908256
• LOTUS: LTS0188700
• wikiData: Q105177411