(2Z,5R,6R,9R,12R,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid

Details

• Internal ID: da81087a-8632-443e-bfdf-5ac4ec6cc705
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2Z,5R,6R,9R,12R,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
• SMILES (Canonical): CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C)C(=O)O
• SMILES (Isomeric): C/C=C\1/C(=O)N[C@H]([C@H](C(=O)N[C@@H](C(=O)N[C@@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O
• InChI: InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26+,28+,29+,30+,32-,34+/m0/s1
• InChI Key: IXBQSRWSVIBXNC-OEWCFBRQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₀N₈O₁₀
• Molecular Weight: 825.00 g/mol
• Exact Mass: 824.44324014 g/mol
• Topological Polar Surface Area (TPSA): 285.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6687	66.87%
Caco-2	-	0.8640	86.40%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6722	67.22%
OATP2B1 inhibitior	-	0.5714	57.14%
OATP1B1 inhibitior	+	0.8263	82.63%
OATP1B3 inhibitior	+	0.9269	92.69%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8371	83.71%
P-glycoprotein inhibitior	+	0.7551	75.51%
P-glycoprotein substrate	+	0.8675	86.75%
CYP3A4 substrate	+	0.7267	72.67%
CYP2C9 substrate	-	0.5779	57.79%
CYP2D6 substrate	-	0.8830	88.30%
CYP3A4 inhibition	-	0.9330	93.30%
CYP2C9 inhibition	-	0.7569	75.69%
CYP2C19 inhibition	-	0.7520	75.20%
CYP2D6 inhibition	-	0.8917	89.17%
CYP1A2 inhibition	-	0.7683	76.83%
CYP2C8 inhibition	+	0.7425	74.25%
CYP inhibitory promiscuity	-	0.9445	94.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6082	60.82%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9144	91.44%
Skin irritation	-	0.7632	76.32%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6864	68.64%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	-	0.8344	83.44%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7275	72.75%
Acute Oral Toxicity (c)	I	0.6348	63.48%
Estrogen receptor binding	+	0.8103	81.03%
Androgen receptor binding	+	0.7201	72.01%
Thyroid receptor binding	+	0.6250	62.50%
Glucocorticoid receptor binding	+	0.7055	70.55%
Aromatase binding	+	0.6097	60.97%
PPAR gamma	+	0.7781	77.81%
Honey bee toxicity	-	0.7169	71.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.4782	47.82%

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	99.69%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.51%	98.95%
CHEMBL4072	P07858	Cathepsin B	98.25%	93.67%
CHEMBL3837	P07711	Cathepsin L	97.81%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.87%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.05%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.02%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.01%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.59%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.92%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.79%	97.64%
CHEMBL2535	P11166	Glucose transporter	88.24%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.37%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.72%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.38%	97.09%
CHEMBL1255126	O15151	Protein Mdm4	84.34%	90.20%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.98%	89.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.66%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.33%	82.69%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	82.31%	95.42%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.08%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.91%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.43%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131845261
• LOTUS: LTS0234947
• wikiData: Q105122031