[2-Methoxy-2-methyl-1-[10,11,14-trihydroxy-4,6,12,17,17-pentamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

Details

• Internal ID: 18bc6651-cc5a-4138-8726-029541e3ab94
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [2-methoxy-2-methyl-1-[10,11,14-trihydroxy-4,6,12,17,17-pentamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
• InChI: InChI=1S/C38H62O12/c1-18-14-22(29(48-19(2)39)33(5,6)46-9)50-38(45)27(18)34(7)12-13-37-17-36(37)11-10-24(49-30-26(43)25(42)21(41)16-47-30)32(3,4)23(36)15-20(40)28(37)35(34,8)31(38)44/h18,20-31,40-45H,10-17H2,1-9H3
• InChI Key: BWHFQBGPXVQAEL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₂
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.42412741 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7468	74.68%
Caco-2	-	0.8696	86.96%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7008	70.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8430	84.30%
OATP1B3 inhibitior	+	0.9208	92.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7326	73.26%
P-glycoprotein inhibitior	+	0.7914	79.14%
P-glycoprotein substrate	+	0.6401	64.01%
CYP3A4 substrate	+	0.7444	74.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8743	87.43%
CYP3A4 inhibition	-	0.8800	88.00%
CYP2C9 inhibition	-	0.7862	78.62%
CYP2C19 inhibition	-	0.8614	86.14%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.8436	84.36%
CYP2C8 inhibition	+	0.7456	74.56%
CYP inhibitory promiscuity	-	0.9782	97.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6793	67.93%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9094	90.94%
Skin irritation	-	0.6844	68.44%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6725	67.25%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6466	64.66%
skin sensitisation	-	0.8883	88.83%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5799	57.99%
Acute Oral Toxicity (c)	III	0.3391	33.91%
Estrogen receptor binding	+	0.6380	63.80%
Androgen receptor binding	+	0.7349	73.49%
Thyroid receptor binding	-	0.5576	55.76%
Glucocorticoid receptor binding	+	0.6517	65.17%
Aromatase binding	+	0.6860	68.60%
PPAR gamma	+	0.6850	68.50%
Honey bee toxicity	-	0.6034	60.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8669	86.69%

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	97.55%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.43%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.16%	96.77%
CHEMBL204	P00734	Thrombin	93.91%	96.01%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.81%	97.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.62%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.26%	98.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.01%	82.69%
CHEMBL2581	P07339	Cathepsin D	91.02%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.88%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.97%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.56%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.54%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.23%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	87.78%	97.05%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.73%	95.69%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.13%	89.34%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.94%	92.94%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.40%	97.53%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.02%	91.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.45%	92.86%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.26%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.63%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.62%	91.07%
CHEMBL5028	O14672	ADAM10	84.47%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.13%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.55%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	82.48%	92.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.23%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.85%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.55%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.31%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.81%	99.23%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.57%	95.27%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.35%	92.78%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.26%	98.57%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.10%	82.50%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 85165546
• LOTUS: LTS0148289
• wikiData: Q104947235