methyl 3-[(2R,3R)-6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]nonanoate

Details

• Internal ID: de50f209-c9f7-4438-8522-a53ce23462a6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: methyl 3-[(2R,3R)-6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]nonanoate
• InChI: InChI=1S/C37H56O6/c1-12-13-14-15-16-26(19-29(38)41-10)30-33-31(32(39)24(6)25(7)43-33)35(42-11)37(34(30)40,18-17-22(2)3)21-27-20-28(23(4)5)36(27,8)9/h17,24-28H,4,12-16,18-21H2,1-3,5-11H3/t24-,25-,26?,27?,28?,37?/m1/s1
• InChI Key: CHSVUHPQJDFPKU-KTZXMZFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆O₆
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.40768950 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 8.47
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	-	0.6721	67.21%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6652	66.52%
OATP2B1 inhibitior	-	0.5805	58.05%
OATP1B1 inhibitior	+	0.8019	80.19%
OATP1B3 inhibitior	+	0.9147	91.47%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9862	98.62%
P-glycoprotein inhibitior	+	0.8211	82.11%
P-glycoprotein substrate	+	0.7248	72.48%
CYP3A4 substrate	+	0.7165	71.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8923	89.23%
CYP3A4 inhibition	+	0.6321	63.21%
CYP2C9 inhibition	-	0.8449	84.49%
CYP2C19 inhibition	-	0.7183	71.83%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.7837	78.37%
CYP2C8 inhibition	+	0.5830	58.30%
CYP inhibitory promiscuity	-	0.7872	78.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6719	67.19%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.6290	62.90%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4469	44.69%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6106	61.06%
skin sensitisation	-	0.7656	76.56%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.8008	80.08%
Acute Oral Toxicity (c)	III	0.7223	72.23%
Estrogen receptor binding	+	0.7651	76.51%
Androgen receptor binding	+	0.7233	72.33%
Thyroid receptor binding	-	0.4936	49.36%
Glucocorticoid receptor binding	+	0.8365	83.65%
Aromatase binding	+	0.7231	72.31%
PPAR gamma	+	0.6588	65.88%
Honey bee toxicity	-	0.7426	74.26%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7191	71.91%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	99.67%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.15%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	92.67%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.09%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	91.18%	97.79%
CHEMBL2581	P07339	Cathepsin D	90.80%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.31%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.94%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.49%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.22%	93.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.09%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.39%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.38%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.10%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	86.10%	92.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.96%	97.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.29%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.93%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.67%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.59%	95.58%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.58%	91.38%
CHEMBL3401	O75469	Pregnane X receptor	83.55%	94.73%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.79%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.57%	96.47%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.17%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.56%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.22%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.10%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	80.91%	94.75%
CHEMBL1871	P10275	Androgen Receptor	80.89%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.81%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.26%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.22%	91.07%

Plants that contains it

• Calophyllum brasiliense

Cross-Links

• PubChem: 162820179
• LOTUS: LTS0227721
• wikiData: Q104959231