(11-Chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-(2-methylpropanoylamino)propanoate

Details

• Internal ID: be1739fe-8317-4fd8-8cc2-879746e446ab
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-(2-methylpropanoylamino)propanoate
• SMILES (Canonical): CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)NC(=O)C(C)C)C)C)OC)(NC(=O)O2)O
• SMILES (Isomeric): CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)NC(=O)C(C)C)C)C)OC)(NC(=O)O2)O
• InChI: InChI=1S/C35H48ClN3O10/c1-18(2)31(41)37-21(5)32(42)48-27-16-28(40)39(7)23-14-22(15-24(45-8)29(23)36)13-19(3)11-10-12-26(46-9)35(44)17-25(47-33(43)38-35)20(4)30-34(27,6)49-30/h10-12,14-15,18,20-21,25-27,30,44H,13,16-17H2,1-9H3,(H,37,41)(H,38,43)
• InChI Key: YFHBAUXHZPIFPV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈ClN₃O₁₀
• Molecular Weight: 706.20 g/mol
• Exact Mass: 705.3028224 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9401	94.01%
Caco-2	-	0.8318	83.18%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5605	56.05%
OATP2B1 inhibitior	+	0.7163	71.63%
OATP1B1 inhibitior	+	0.8409	84.09%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9869	98.69%
P-glycoprotein inhibitior	+	0.8137	81.37%
P-glycoprotein substrate	+	0.8031	80.31%
CYP3A4 substrate	+	0.7399	73.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.9282	92.82%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.6594	65.94%
CYP inhibitory promiscuity	-	0.7955	79.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.4357	43.57%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9266	92.66%
Skin irritation	-	0.7665	76.65%
Skin corrosion	-	0.9171	91.71%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7148	71.48%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6386	63.86%
skin sensitisation	-	0.8373	83.73%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6255	62.55%
Acute Oral Toxicity (c)	III	0.5856	58.56%
Estrogen receptor binding	+	0.8142	81.42%
Androgen receptor binding	+	0.7397	73.97%
Thyroid receptor binding	+	0.6519	65.19%
Glucocorticoid receptor binding	+	0.7972	79.72%
Aromatase binding	+	0.7022	70.22%
PPAR gamma	+	0.7922	79.22%
Honey bee toxicity	-	0.6139	61.39%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9869	98.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.20%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.89%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL261	P00915	Carbonic anhydrase I	93.94%	96.76%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.74%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.16%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.06%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.03%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	90.80%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	90.70%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.53%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.22%	96.90%
CHEMBL230	P35354	Cyclooxygenase-2	88.31%	89.63%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.01%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.55%	89.50%
CHEMBL2535	P11166	Glucose transporter	86.48%	98.75%
CHEMBL4073	P09237	Matrix metalloproteinase 7	86.12%	97.56%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.90%	96.77%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.72%	91.03%
CHEMBL4208	P20618	Proteasome component C5	84.07%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.89%	94.80%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.87%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.49%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.70%	95.89%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	81.65%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.14%	90.71%
CHEMBL5028	O14672	ADAM10	80.78%	97.50%

Plants that contains it

• Gymnosporia buchananii

Cross-Links

• PubChem: 73208994
• LOTUS: LTS0087203
• wikiData: Q105347584