Methyl quadrangularate D

Details

• Internal ID: 6cb193ba-076d-4206-87be-993816e2007b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: methyl (1R,3R,4R,7S,8S,11R,12S,13S,15S,16S,18R)-13-hydroxy-3,7,12-trimethyl-4-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.03,7.08,18.011,16.016,18]nonadecane-12-carboxylate
• SMILES (Canonical): CC(C)C(=C)CCC(C)C1CCC2(C1(CC3C45C2CCC6C4(C5)C(O3)CC(C6(C)C(=O)OC)O)C)C
• SMILES (Isomeric): C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@@H]3[C@]45[C@H]2CC[C@@H]6[C@]4(C5)[C@@H](O3)C[C@@H]([C@@]6(C)C(=O)OC)O)C)C
• InChI: InChI=1S/C32H50O4/c1-18(2)19(3)9-10-20(4)21-13-14-28(5)22-11-12-23-30(7,27(34)35-8)24(33)15-25-32(23)17-31(22,32)26(36-25)16-29(21,28)6/h18,20-26,33H,3,9-17H2,1-2,4-8H3/t20-,21-,22+,23+,24+,25+,26-,28+,29-,30+,31+,32-/m1/s1
• InChI Key: ZACJGBOXIXVNST-WYANDTGISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₄
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.37091007 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 6.56
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL334052

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9763	97.63%
Caco-2	-	0.6509	65.09%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6370	63.70%
OATP2B1 inhibitior	-	0.7095	70.95%
OATP1B1 inhibitior	+	0.8710	87.10%
OATP1B3 inhibitior	+	0.8662	86.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7701	77.01%
P-glycoprotein inhibitior	-	0.4427	44.27%
P-glycoprotein substrate	+	0.5286	52.86%
CYP3A4 substrate	+	0.7141	71.41%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7885	78.85%
CYP3A4 inhibition	+	0.5651	56.51%
CYP2C9 inhibition	-	0.6515	65.15%
CYP2C19 inhibition	-	0.6936	69.36%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.6487	64.87%
CYP2C8 inhibition	+	0.4589	45.89%
CYP inhibitory promiscuity	-	0.8324	83.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6698	66.98%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9245	92.45%
Skin irritation	-	0.5426	54.26%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	+	0.5235	52.35%
Human Ether-a-go-go-Related Gene inhibition	-	0.4784	47.84%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6235	62.35%
skin sensitisation	-	0.7819	78.19%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5738	57.38%
Acute Oral Toxicity (c)	I	0.4344	43.44%
Estrogen receptor binding	+	0.6635	66.35%
Androgen receptor binding	+	0.7259	72.59%
Thyroid receptor binding	+	0.6115	61.15%
Glucocorticoid receptor binding	+	0.7175	71.75%
Aromatase binding	+	0.7415	74.15%
PPAR gamma	+	0.5710	57.10%
Honey bee toxicity	-	0.6420	64.20%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9885	98.85%

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	98.47%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.37%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.18%	85.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.64%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.72%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.12%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.62%	98.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.76%	92.62%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.30%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	91.19%	91.19%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.13%	96.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.09%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.77%	96.47%
CHEMBL2581	P07339	Cathepsin D	88.51%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.45%	95.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.71%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.66%	96.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.34%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.04%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.45%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.71%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.25%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	83.94%	98.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.79%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.24%	95.58%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.17%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.07%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.22%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.06%	94.00%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.84%	96.33%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.56%	99.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.91%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.67%	89.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.31%	97.50%
CHEMBL5028	O14672	ADAM10	80.06%	97.50%

Plants that contains it

• Combretum quadrangulare

Cross-Links

• PubChem: 10505502
• NPASS: NPC124544
• ChEMBL: CHEMBL334052
• LOTUS: LTS0256484
• wikiData: Q105369755