3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-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-decaen-22-yl]propanoic acid

Details

• Internal ID: 2c79fa13-5ec9-4ce9-baec-27767efb4576
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
• IUPAC Name: 3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-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-decaen-22-yl]propanoic acid
• 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)C5)CCC(=O)O)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)C5)CCC(=O)O)C)C)C=C)C
• InChI: InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34-35H,1,8-11H2,2-6H3,(H,39,40)/t17-,21-/m0/s1
• InChI Key: RZECWDZMTHMQDD-UWJYYQICSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₄N₄O₃
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.26309096 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 7.21
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	-	0.7909	79.09%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7796	77.96%
OATP2B1 inhibitior	-	0.7138	71.38%
OATP1B1 inhibitior	+	0.7214	72.14%
OATP1B3 inhibitior	+	0.9163	91.63%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9452	94.52%
P-glycoprotein inhibitior	+	0.7726	77.26%
P-glycoprotein substrate	+	0.5644	56.44%
CYP3A4 substrate	+	0.6311	63.11%
CYP2C9 substrate	+	0.6190	61.90%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.7177	71.77%
CYP2C9 inhibition	+	0.5371	53.71%
CYP2C19 inhibition	-	0.7038	70.38%
CYP2D6 inhibition	-	0.7980	79.80%
CYP1A2 inhibition	+	0.7100	71.00%
CYP2C8 inhibition	+	0.7270	72.70%
CYP inhibitory promiscuity	-	0.5286	52.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5503	55.03%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9176	91.76%
Skin irritation	-	0.7748	77.48%
Skin corrosion	-	0.9184	91.84%
Ames mutagenesis	-	0.5508	55.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4238	42.38%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8400	84.00%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.9619	96.19%
Acute Oral Toxicity (c)	III	0.5346	53.46%
Estrogen receptor binding	+	0.7756	77.56%
Androgen receptor binding	+	0.7159	71.59%
Thyroid receptor binding	+	0.6294	62.94%
Glucocorticoid receptor binding	+	0.7267	72.67%
Aromatase binding	+	0.7057	70.57%
PPAR gamma	+	0.6061	60.61%
Honey bee toxicity	-	0.8092	80.92%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9537	95.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.82%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.87%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.55%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.05%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.41%	99.17%
CHEMBL228	P31645	Serotonin transporter	88.82%	95.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.98%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	87.89%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.70%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.50%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.28%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.05%	95.56%
CHEMBL1781	P11387	DNA topoisomerase I	86.09%	97.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.56%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.52%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.37%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.23%	93.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.14%	92.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.02%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.27%	96.95%
CHEMBL1907	P15144	Aminopeptidase N	80.88%	93.31%
CHEMBL222	P23975	Norepinephrine transporter	80.62%	96.06%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.59%	96.90%

Plants that contains it

• Citrus japonica

Cross-Links

• PubChem: 5489042
• LOTUS: LTS0260736
• wikiData: Q105248336