methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-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(26),6,8,10,12,14,16,18,20(23)-decaene-3-carboxylate

Details

• Internal ID: 4cb31ef2-f084-4242-a82a-b8d9f313b19b
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
• IUPAC Name: methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-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(26),6,8,10,12,14,16,18,20(23)-decaene-3-carboxylate
• SMILES (Canonical): CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C=O)N2)N6)C=C)C)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(=N5)C=C6C(=C(C(=CC(=C1C=O)N2)N6)C=C)C)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/h12,25,27-33,36,40,51,56-57H,1,13-24,26H2,2-11H3/b34-25+,42-27?,43-27?,44-28?,45-29?,46-28?,47-29?,52-50?/t32-,33-,36+,40+,51-/m1/s1
• InChI Key: SVNJLRKERVRIRJ-BTMCAZCFSA-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): 144.00 Ų
• XlogP: 13.30
• Atomic LogP (AlogP): 13.28
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	-	0.8461	84.61%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7681	76.81%
OATP2B1 inhibitior	-	0.7177	71.77%
OATP1B1 inhibitior	+	0.7745	77.45%
OATP1B3 inhibitior	+	0.9117	91.17%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9929	99.29%
P-glycoprotein inhibitior	+	0.7709	77.09%
P-glycoprotein substrate	+	0.8123	81.23%
CYP3A4 substrate	+	0.7276	72.76%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8708	87.08%
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	+	0.7873	78.73%
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	-	0.9026	90.26%
Skin irritation	-	0.7844	78.44%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6783	67.83%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8459	84.59%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.9069	90.69%
Acute Oral Toxicity (c)	III	0.5718	57.18%
Estrogen receptor binding	+	0.7985	79.85%
Androgen receptor binding	+	0.7696	76.96%
Thyroid receptor binding	+	0.6352	63.52%
Glucocorticoid receptor binding	+	0.7769	77.69%
Aromatase binding	+	0.6416	64.16%
PPAR gamma	+	0.7525	75.25%
Honey bee toxicity	-	0.7085	70.85%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
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	98.42%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	96.41%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.29%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.11%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.34%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.14%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.64%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.51%	96.90%
CHEMBL1937	Q92769	Histone deacetylase 2	92.23%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.88%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.46%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.63%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.98%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.75%	86.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.29%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.25%	91.24%
CHEMBL240	Q12809	HERG	85.11%	89.76%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.06%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.85%	93.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.71%	97.53%
CHEMBL1907	P15144	Aminopeptidase N	82.02%	93.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.95%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.98%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.15%	91.11%

Plants that contains it

• Ajuga taiwanensis
• Artemisia capillaris
• Camellia sinensis
• Isodon rubescens
• Megaceros flagellaris
• Ophiorrhiza pumila
• Platostoma palustre
• Saussurea medusa

Cross-Links

• PubChem: 6602299
• NPASS: NPC145606
• LOTUS: LTS0032451
• wikiData: Q105262245