3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,14,16,18(24),19-nonaen-22-yl]propanoic acid

Details

• Internal ID: c0ed2db2-013e-43a7-a61c-3e8e265ddc6f
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives
• IUPAC Name: 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,14,16,18(24),19-nonaen-22-yl]propanoic acid
• SMILES (Canonical): CCC1=C2CC3=C(C4=C(N3)C(=C5C(C(C(=CC6=NC(=CC(=C1C)N2)C(=C6C)C=C)N5)C)CCC(=O)O)C(C4=O)C(=O)OC)C
• SMILES (Isomeric): CCC1=C2CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=C1C)N2)C(=C6C)C=C)N5)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C
• InChI: InChI=1S/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-13,17,21,31,37-39H,1,9-11,14H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1
• InChI Key: UJFSDLUIECNORA-LDCXZXNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₈N₄O₅
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.28422033 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 5.73
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9420	94.20%
Caco-2	-	0.8076	80.76%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7037	70.37%
OATP2B1 inhibitior	-	0.5709	57.09%
OATP1B1 inhibitior	+	0.7912	79.12%
OATP1B3 inhibitior	+	0.9031	90.31%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9591	95.91%
P-glycoprotein inhibitior	+	0.7951	79.51%
P-glycoprotein substrate	+	0.6554	65.54%
CYP3A4 substrate	+	0.7072	70.72%
CYP2C9 substrate	-	0.7779	77.79%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.6768	67.68%
CYP2C9 inhibition	-	0.5413	54.13%
CYP2C19 inhibition	-	0.7222	72.22%
CYP2D6 inhibition	-	0.8075	80.75%
CYP1A2 inhibition	+	0.5950	59.50%
CYP2C8 inhibition	+	0.7127	71.27%
CYP inhibitory promiscuity	-	0.5574	55.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9425	94.25%
Carcinogenicity (trinary)	Non-required	0.5305	53.05%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9243	92.43%
Skin irritation	-	0.7629	76.29%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.5108	51.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4802	48.02%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5824	58.24%
skin sensitisation	-	0.8361	83.61%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8934	89.34%
Acute Oral Toxicity (c)	III	0.5363	53.63%
Estrogen receptor binding	+	0.7679	76.79%
Androgen receptor binding	+	0.8067	80.67%
Thyroid receptor binding	+	0.5960	59.60%
Glucocorticoid receptor binding	+	0.7034	70.34%
Aromatase binding	+	0.6586	65.86%
PPAR gamma	+	0.6765	67.65%
Honey bee toxicity	-	0.7493	74.93%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9523	95.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.19%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.31%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.20%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.71%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.24%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.12%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.31%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.86%	95.56%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	86.36%	80.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.57%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	84.13%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.73%	94.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.84%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.58%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.20%	93.00%

Plants that contains it

• Scutellaria barbata

Cross-Links

• PubChem: 86587257
• NPASS: NPC65625