Methyl 17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate

Details

• Internal ID: 1cda0822-5bb5-439b-9830-240844bec7f0
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: methyl 17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
• SMILES (Canonical): CC1CCC2(C(CC=C(C3C(C1=O)C(C(O3)C)C(=O)OC)C)C(=C(C(=O)O2)OC)C(C)C)C
• SMILES (Isomeric): CC1CCC2(C(CC=C(C3C(C1=O)C(C(O3)C)C(=O)OC)C)C(=C(C(=O)O2)OC)C(C)C)C
• InChI: InChI=1S/C26H38O7/c1-13(2)18-17-10-9-15(4)22-20(19(16(5)32-22)24(28)31-8)21(27)14(3)11-12-26(17,6)33-25(29)23(18)30-7/h9,13-14,16-17,19-20,22H,10-12H2,1-8H3
• InChI Key: LSTJWLLNXDOMDA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₇
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.26175355 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9805	98.05%
Caco-2	+	0.5466	54.66%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7921	79.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8783	87.83%
OATP1B3 inhibitior	+	0.9189	91.89%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6239	62.39%
P-glycoprotein inhibitior	+	0.7151	71.51%
P-glycoprotein substrate	-	0.5543	55.43%
CYP3A4 substrate	+	0.6821	68.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9002	90.02%
CYP3A4 inhibition	-	0.7169	71.69%
CYP2C9 inhibition	-	0.9063	90.63%
CYP2C19 inhibition	-	0.8695	86.95%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.7028	70.28%
CYP2C8 inhibition	-	0.6972	69.72%
CYP inhibitory promiscuity	-	0.9245	92.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5530	55.30%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.8916	89.16%
Skin irritation	-	0.5965	59.65%
Skin corrosion	-	0.8690	86.90%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6447	64.47%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5541	55.41%
skin sensitisation	-	0.7919	79.19%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6828	68.28%
Acute Oral Toxicity (c)	III	0.3725	37.25%
Estrogen receptor binding	+	0.7943	79.43%
Androgen receptor binding	+	0.6111	61.11%
Thyroid receptor binding	+	0.6506	65.06%
Glucocorticoid receptor binding	+	0.8108	81.08%
Aromatase binding	+	0.5679	56.79%
PPAR gamma	+	0.6078	60.78%
Honey bee toxicity	-	0.7538	75.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9711	97.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.09%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.37%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.65%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.15%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.79%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.28%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.08%	91.07%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.57%	95.71%
CHEMBL2581	P07339	Cathepsin D	88.28%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.04%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.62%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.22%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.00%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.92%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.23%	92.62%
CHEMBL4208	P20618	Proteasome component C5	81.22%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.15%	95.89%
CHEMBL5028	O14672	ADAM10	81.03%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.84%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.76%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	80.52%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063684
• LOTUS: LTS0038626
• wikiData: Q104171287