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

Details

• Internal ID: e82b2a81-06f0-400b-885a-eb33ffa08646
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1S)-1-hydroxyethyl]-6-(1-methoxyethyl)-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-28-[(2S)-tetradecan-2-yl]-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
• SMILES (Canonical): CCCCCCCCCCCCC(C)C1C(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC(=O)N)C)C(C)OC)CCC(=O)N)C(C)O)C(C)O)C(C)C)O
• SMILES (Isomeric): CCCCCCCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)C(C)OC)CCC(=O)N)[C@H](C)O)[C@H](C)O)C(C)C)O
• InChI: InChI=1S/C56H96N12O16/c1-11-13-14-15-16-17-18-19-20-21-23-31(5)43-47(74)54(81)63-42(30(3)4)51(78)60-35(12-2)49(76)65-45(33(7)70)53(80)66-44(32(6)69)52(79)61-36(25-26-39(57)71)48(75)59-29-41(73)62-46(34(8)84-10)56(83)67(9)38(28-40(58)72)55(82)68-27-22-24-37(68)50(77)64-43/h12,30-34,36-38,42-47,69-70,74H,11,13-29H2,1-10H3,(H2,57,71)(H2,58,72)(H,59,75)(H,60,78)(H,61,79)(H,62,73)(H,63,81)(H,64,77)(H,65,76)(H,66,80)/b35-12+/t31-,32-,33-,34?,36-,37-,38-,42-,43+,44-,45-,46-,47+/m0/s1
• InChI Key: DZUUDVQOVMOBOV-CWOLWASFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₆N₁₂O₁₆
• Molecular Weight: 1193.40 g/mol
• Exact Mass: 1192.70672502 g/mol
• Topological Polar Surface Area (TPSA): 430.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): -2.24
• H-Bond Acceptor: 16
• H-Bond Donor: 13
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6793	67.93%
Caco-2	-	0.8611	86.11%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.4990	49.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8090	80.90%
OATP1B3 inhibitior	+	0.9057	90.57%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8817	88.17%
BSEP inhibitior	+	0.9241	92.41%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8887	88.87%
CYP3A4 substrate	+	0.7392	73.92%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	-	0.9065	90.65%
CYP2C9 inhibition	-	0.8521	85.21%
CYP2C19 inhibition	-	0.8739	87.39%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	-	0.8842	88.42%
CYP2C8 inhibition	+	0.7495	74.95%
CYP inhibitory promiscuity	-	0.9878	98.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5395	53.95%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7548	75.48%
Skin corrosion	-	0.9013	90.13%
Ames mutagenesis	-	0.6574	65.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.3656	36.56%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5177	51.77%
skin sensitisation	-	0.8644	86.44%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5057	50.57%
Acute Oral Toxicity (c)	III	0.6333	63.33%
Estrogen receptor binding	+	0.7053	70.53%
Androgen receptor binding	+	0.7138	71.38%
Thyroid receptor binding	+	0.5354	53.54%
Glucocorticoid receptor binding	+	0.6687	66.87%
Aromatase binding	+	0.7179	71.79%
PPAR gamma	+	0.7782	77.82%
Honey bee toxicity	-	0.7067	70.67%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5178	51.78%
Fish aquatic toxicity	-	0.4461	44.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.68%	98.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	98.01%	82.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.74%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.61%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.22%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.03%	94.66%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.23%	93.00%
CHEMBL4071	P08311	Cathepsin G	96.04%	94.64%
CHEMBL221	P23219	Cyclooxygenase-1	96.02%	90.17%
CHEMBL2443	P49862	Kallikrein 7	96.00%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	95.85%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.77%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.51%	91.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	95.39%	91.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.33%	100.00%
CHEMBL3837	P07711	Cathepsin L	95.30%	96.61%
CHEMBL1902	P62942	FK506-binding protein 1A	94.61%	97.05%
CHEMBL3524	P56524	Histone deacetylase 4	93.86%	92.97%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.16%	91.81%
CHEMBL4040	P28482	MAP kinase ERK2	92.37%	83.82%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.34%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.27%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	92.21%	94.75%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.34%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.39%	96.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.81%	85.14%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.67%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.49%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.21%	92.12%
CHEMBL226	P30542	Adenosine A1 receptor	89.11%	95.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.05%	97.29%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.93%	97.64%
CHEMBL299	P17252	Protein kinase C alpha	88.64%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.38%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.02%	99.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.15%	93.03%
CHEMBL228	P31645	Serotonin transporter	86.97%	95.51%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.80%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.46%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.08%	96.90%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.59%	94.50%
CHEMBL325	Q13547	Histone deacetylase 1	85.55%	95.92%
CHEMBL255	P29275	Adenosine A2b receptor	84.94%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.88%	89.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.58%	97.47%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.88%	99.18%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.67%	88.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.36%	92.88%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.11%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.47%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.36%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.19%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.11%	96.38%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.01%	96.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.64%	85.83%
CHEMBL1871	P10275	Androgen Receptor	80.55%	96.43%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.18%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683643
• LOTUS: LTS0066125
• wikiData: Q105104711