Methyl (3R,11Z,12R,21S,22S)-16-acetyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,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-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate

Details

• Internal ID: e9b7b677-9ec1-4ff1-b02d-4ddeca74cb2a
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives
• IUPAC Name: methyl (3R,11Z,12R,21S,22S)-16-acetyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,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-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate
• SMILES (Canonical): CC=C1C(C2=NC1=CC3=C(C4=C(N3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)N6)C(=O)C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C
• SMILES (Isomeric): C/C=C\1/[C@H](C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)N6)C(=O)C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C
• InChI: InChI=1S/C55H74N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h13,25,27-32,34-35,40,51,57,59H,14-24,26H2,1-12H3/b33-25+,39-13-,41-29?,42-27?,43-27?,44-28?,45-28?,46-29?,52-50?/t31-,32-,34-,35+,40+,51-/m1/s1
• InChI Key: SFKCKJXMIAKQMY-QJERPKBESA-N
• Popularity: 26 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₄N₄O₆
• Molecular Weight: 887.20 g/mol
• Exact Mass: 886.56083609 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 13.10
• Atomic LogP (AlogP): 13.39
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 19

Synonyms

• Methyl (3R,11Z,12R,21S,22S)-16-acetyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,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-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	-	0.8447	84.47%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8491	84.91%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.8097	80.97%
OATP1B3 inhibitior	+	0.9240	92.40%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9941	99.41%
P-glycoprotein inhibitior	+	0.7765	77.65%
P-glycoprotein substrate	+	0.8150	81.50%
CYP3A4 substrate	+	0.7222	72.22%
CYP2C9 substrate	+	0.8248	82.48%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	+	0.5078	50.78%
CYP2C9 inhibition	-	0.6575	65.75%
CYP2C19 inhibition	-	0.6859	68.59%
CYP2D6 inhibition	-	0.8579	85.79%
CYP1A2 inhibition	+	0.5832	58.32%
CYP2C8 inhibition	+	0.7489	74.89%
CYP inhibitory promiscuity	-	0.6271	62.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5538	55.38%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9044	90.44%
Skin irritation	-	0.8067	80.67%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7621	76.21%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8481	84.81%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6539	65.39%
Acute Oral Toxicity (c)	III	0.5956	59.56%
Estrogen receptor binding	+	0.7931	79.31%
Androgen receptor binding	+	0.7917	79.17%
Thyroid receptor binding	+	0.6501	65.01%
Glucocorticoid receptor binding	+	0.7814	78.14%
Aromatase binding	+	0.6430	64.30%
PPAR gamma	+	0.7498	74.98%
Honey bee toxicity	-	0.7360	73.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9880	98.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.17%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.96%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.81%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	95.15%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.73%	94.45%
CHEMBL2243	O00519	Anandamide amidohydrolase	94.47%	97.53%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.51%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.68%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.94%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.79%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.39%	96.90%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	90.00%	85.40%
CHEMBL255	P29275	Adenosine A2b receptor	89.11%	98.59%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.33%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.25%	85.14%
CHEMBL4302	P08183	P-glycoprotein 1	86.94%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.89%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.80%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.17%	96.47%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.81%	85.30%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.94%	97.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.19%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.83%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.44%	95.56%
CHEMBL2535	P11166	Glucose transporter	82.06%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.21%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11953949
• LOTUS: LTS0194955
• wikiData: Q77374213