methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7S,11S)-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(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	2a9779bf-07af-4e93-8c2b-4b6ac7f45b47
Taxonomy	Organoheterocyclic compounds > Tetrapyrroles and derivatives
IUPAC Name	methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7S,11S)-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(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
SMILES (Canonical)	CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C
SMILES (Isomeric)	CCC1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(=O)OC)C
InChI	InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25+,41-30?,43-27?,44-28?,45-29?,52-50?/t32-,33-,36-,40-,51+/m0/s1
InChI Key	AMVFDCTXPYHACR-FWCAKJNKSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₅H₇₂N₄O₆
Molecular Weight	885.20 g/mol
Exact Mass	884.54518603 g/mol
Topological Polar Surface Area (TPSA)	139.00 Å²
XlogP	11.00
Atomic LogP (AlogP)	12.13
H-Bond Acceptor	10
H-Bond Donor	2
Rotatable Bonds	20

Synonyms

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3147-18-0

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9592	95.92%
Caco-2	-	0.8480	84.80%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8086	80.86%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8212	82.12%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9932	99.32%
P-glycoprotein inhibitior	+	0.7642	76.42%
P-glycoprotein substrate	+	0.8164	81.64%
CYP3A4 substrate	+	0.7471	74.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.7442	74.42%
CYP2C9 inhibition	-	0.6523	65.23%
CYP2C19 inhibition	-	0.7566	75.66%
CYP2D6 inhibition	-	0.8787	87.87%
CYP1A2 inhibition	-	0.5596	55.96%
CYP2C8 inhibition	+	0.7679	76.79%
CYP inhibitory promiscuity	-	0.7777	77.77%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5230	52.30%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.7394	73.94%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.6732	67.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.7096	70.96%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5682	56.82%
skin sensitisation	-	0.8323	83.23%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8160	81.60%
Acute Oral Toxicity (c)	III	0.5592	55.92%
Estrogen receptor binding	+	0.8291	82.91%
Androgen receptor binding	+	0.7789	77.89%
Thyroid receptor binding	+	0.6534	65.34%
Glucocorticoid receptor binding	+	0.7909	79.09%
Aromatase binding	+	0.6370	63.70%
PPAR gamma	+	0.7685	76.85%
Honey bee toxicity	-	0.6788	67.88%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9858	98.58%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.34%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	96.16%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	96.09%	91.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.23%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.72%	90.71%
CHEMBL202	P00374	Dihydrofolate reductase	93.52%	89.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.86%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.33%	99.17%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	89.94%	85.40%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.71%	92.88%
CHEMBL230	P35354	Cyclooxygenase-2	88.20%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.86%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	87.51%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.35%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.75%	85.30%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.43%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.97%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.25%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	83.98%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.05%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.66%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.15%	90.08%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.11%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.00%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.86%	94.33%
CHEMBL255	P29275	Adenosine A2b receptor	80.51%	98.59%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.