methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

Details

• Internal ID: 15ba82fd-e32f-4abc-bafc-065bcd2626a9
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives
• IUPAC Name: methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES (Canonical): CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(N4)C5=C6C(=C(C5C(=O)OC)O)C(=C(N6)C=C1N2)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C)C
• SMILES (Isomeric): CCC\1=C(/C/2=C/C3=C(C(=C(N3)/C=C\4/[C@H]([C@@H](C(N4)C5=C6C(=C([C@@H]5C(=O)OC)O)C(=C(N6)/C=C1\N2)C)CCC(=O)OC/C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C
• InChI: InChI=1S/C55H78N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51-52,56-59,61H,1,14-25,27H2,2-12H3/b34-26-,43-29-,44-28-,47-30-/t32-,33-,37+,41+,51-,52?/m1/s1
• InChI Key: PZCZTIOUXNIFLE-GBTFCMLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₈N₄O₅
• Molecular Weight: 875.20 g/mol
• Exact Mass: 874.59722160 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 13.10
• Atomic LogP (AlogP): 9.37
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9632	96.32%
Caco-2	-	0.8494	84.94%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8098	80.98%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.7949	79.49%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9928	99.28%
P-glycoprotein inhibitior	+	0.7625	76.25%
P-glycoprotein substrate	+	0.7971	79.71%
CYP3A4 substrate	+	0.7313	73.13%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8079	80.79%
CYP3A4 inhibition	-	0.6617	66.17%
CYP2C9 inhibition	-	0.6378	63.78%
CYP2C19 inhibition	-	0.6965	69.65%
CYP2D6 inhibition	-	0.8660	86.60%
CYP1A2 inhibition	+	0.5786	57.86%
CYP2C8 inhibition	+	0.7473	74.73%
CYP inhibitory promiscuity	-	0.5937	59.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5684	56.84%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9043	90.43%
Skin irritation	-	0.7700	77.00%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6799	67.99%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5788	57.88%
skin sensitisation	-	0.8445	84.45%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.9036	90.36%
Acute Oral Toxicity (c)	III	0.5660	56.60%
Estrogen receptor binding	+	0.8289	82.89%
Androgen receptor binding	+	0.7744	77.44%
Thyroid receptor binding	+	0.6269	62.69%
Glucocorticoid receptor binding	+	0.7890	78.90%
Aromatase binding	+	0.6455	64.55%
PPAR gamma	+	0.7695	76.95%
Honey bee toxicity	-	0.6905	69.05%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9938	99.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.14%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.83%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.21%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.34%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.96%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.34%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.49%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	91.27%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.42%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.31%	96.90%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.03%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	88.93%	94.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.92%	89.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.39%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.96%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.54%	99.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.62%	92.88%
CHEMBL230	P35354	Cyclooxygenase-2	84.57%	89.63%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.19%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.82%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.41%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.09%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.22%	94.80%

Plants that contains it

• Cupressus pendula
• Spinacia oleracea

Cross-Links

• PubChem: 57336499
• NPASS: NPC47198