methyl 16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E)-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-1,6,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate

Details

• Internal ID: 5133f2ac-a3f1-431c-b05d-6f6526a54ff1
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives
• IUPAC Name: methyl 16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E)-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-1,6,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate
• SMILES (Canonical): CCC1=C(C2=NC1=CC3=C(C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C)C=O
• SMILES (Isomeric): CCC1=C(C2=NC1=CC3=C(C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C)C=O
• 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/h12,25,27-33,36,40,49,51,56H,1,13-24,26H2,2-11H3/b34-25+,42-27?,45-29?,46-28?,52-50?
• InChI Key: ZJTSOHVFOHPWJC-UVOZOICZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₂N₄O₆
• Molecular Weight: 885.20 g/mol
• Exact Mass: 884.54518603 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 10.50
• Atomic LogP (AlogP): 10.17
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	-	0.8480	84.80%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7988	79.88%
OATP2B1 inhibitior	-	0.7182	71.82%
OATP1B1 inhibitior	+	0.7967	79.67%
OATP1B3 inhibitior	+	0.9238	92.38%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9936	99.36%
P-glycoprotein inhibitior	+	0.7688	76.88%
P-glycoprotein substrate	+	0.8334	83.34%
CYP3A4 substrate	+	0.7378	73.78%
CYP2C9 substrate	-	0.5837	58.37%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.5494	54.94%
CYP2C9 inhibition	-	0.5939	59.39%
CYP2C19 inhibition	-	0.6057	60.57%
CYP2D6 inhibition	-	0.8569	85.69%
CYP1A2 inhibition	+	0.5729	57.29%
CYP2C8 inhibition	+	0.7837	78.37%
CYP inhibitory promiscuity	-	0.5759	57.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5757	57.57%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9028	90.28%
Skin irritation	-	0.7670	76.70%
Skin corrosion	-	0.9258	92.58%
Ames mutagenesis	-	0.5578	55.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6659	66.59%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.8089	80.89%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8339	83.39%
Acute Oral Toxicity (c)	III	0.6070	60.70%
Estrogen receptor binding	+	0.7996	79.96%
Androgen receptor binding	+	0.7849	78.49%
Thyroid receptor binding	+	0.6341	63.41%
Glucocorticoid receptor binding	+	0.7791	77.91%
Aromatase binding	+	0.6379	63.79%
PPAR gamma	+	0.7622	76.22%
Honey bee toxicity	-	0.6726	67.26%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.87%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.04%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.97%	85.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	96.36%	95.71%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.86%	85.30%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.90%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.50%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.26%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.05%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.36%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	90.99%	94.75%
CHEMBL202	P00374	Dihydrofolate reductase	90.66%	89.92%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	89.17%	85.40%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.01%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.95%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.66%	96.00%
CHEMBL255	P29275	Adenosine A2b receptor	87.58%	98.59%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.12%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.07%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.99%	94.73%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.09%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.07%	92.88%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.36%	83.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.33%	99.23%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	82.70%	81.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.29%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.86%	89.34%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	80.66%	85.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.11%	98.05%

Plants that contains it

• Spinacia oleracea

Cross-Links

• PubChem: 25245086
• NPASS: NPC123677