methyl (21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate

Details

• Internal ID: 3acbd238-9377-4753-9253-89df56be0157
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
• IUPAC Name: methyl (21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate
• SMILES (Canonical): CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5C(=O)OC)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C)C
• SMILES (Isomeric): CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5C(=O)OC)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C)C
• InChI: InChI=1S/C55H74N4O5/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/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32?,33?,37-,41-,51?/m0/s1
• InChI Key: DQVGVYRSVYCJRR-RZOYYDNPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₄N₄O₅
• Molecular Weight: 871.20 g/mol
• Exact Mass: 870.56592147 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 14.20
• Atomic LogP (AlogP): 13.77
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	-	0.8453	84.53%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7681	76.81%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	+	0.7852	78.52%
OATP1B3 inhibitior	+	0.9117	91.17%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9933	99.33%
P-glycoprotein inhibitior	+	0.7717	77.17%
P-glycoprotein substrate	+	0.8000	80.00%
CYP3A4 substrate	+	0.7230	72.30%
CYP2C9 substrate	-	0.5820	58.20%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.6170	61.70%
CYP2C9 inhibition	-	0.5950	59.50%
CYP2C19 inhibition	-	0.6544	65.44%
CYP2D6 inhibition	-	0.8553	85.53%
CYP1A2 inhibition	+	0.5727	57.27%
CYP2C8 inhibition	+	0.7779	77.79%
CYP inhibitory promiscuity	+	0.5552	55.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5808	58.08%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9029	90.29%
Skin irritation	-	0.7844	78.44%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7246	72.46%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8459	84.59%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.9320	93.20%
Acute Oral Toxicity (c)	III	0.5718	57.18%
Estrogen receptor binding	+	0.8015	80.15%
Androgen receptor binding	+	0.7789	77.89%
Thyroid receptor binding	+	0.6319	63.19%
Glucocorticoid receptor binding	+	0.7726	77.26%
Aromatase binding	+	0.6477	64.77%
PPAR gamma	+	0.7469	74.69%
Honey bee toxicity	-	0.7046	70.46%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9961	99.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.36%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	96.66%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.29%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.19%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.49%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	94.39%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.90%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.64%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.01%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.25%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.59%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.22%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.86%	86.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.00%	95.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.14%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.66%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.37%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.24%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.16%	91.24%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.55%	97.53%
CHEMBL1907	P15144	Aminopeptidase N	82.82%	93.31%
CHEMBL2885	P07451	Carbonic anhydrase III	82.12%	87.45%

Plants that contains it

• Agastache foeniculum
• Anthoceros punctatus
• Diospyros kaki
• Heteroscyphus planus
• Perilla frutescens var. crispa
• Persicaria hydropiper
• Phaseolus vulgaris
• Platostoma palustre
• Rumex thianschanicus
• Spinacia oleracea
• Viscum album

Cross-Links

• PubChem: 6326752
• LOTUS: LTS0002371
• wikiData: Q105104279