[3,5-Dihydroxy-2-(hydroxymethyl)-6-[4-(16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl)-2-methylbutoxy]oxan-4-yl] 3-methylbutanoate

Details

• Internal ID: d6e6bf2c-4ae8-46aa-b3ef-bf4a2fd0845d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl)-2-methylbutoxy]oxan-4-yl] 3-methylbutanoate
• InChI: InChI=1S/C38H62O9/c1-20(2)15-31(41)47-35-33(42)30(18-39)46-36(34(35)43)44-19-21(3)7-10-28-22(4)32-29(45-28)17-27-25-9-8-23-16-24(40)11-13-37(23,5)26(25)12-14-38(27,32)6/h20-21,23-27,29-30,32-36,39-40,42-43H,7-19H2,1-6H3
• InChI Key: RVPVXPRFEDWZHO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₉
• Molecular Weight: 662.90 g/mol
• Exact Mass: 662.43938355 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.12
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8976	89.76%
Caco-2	-	0.8615	86.15%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8092	80.92%
OATP2B1 inhibitior	-	0.5774	57.74%
OATP1B1 inhibitior	+	0.8041	80.41%
OATP1B3 inhibitior	+	0.8763	87.63%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7436	74.36%
P-glycoprotein inhibitior	+	0.6999	69.99%
P-glycoprotein substrate	+	0.6689	66.89%
CYP3A4 substrate	+	0.7526	75.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.8791	87.91%
CYP2C9 inhibition	-	0.8531	85.31%
CYP2C19 inhibition	-	0.9084	90.84%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.9133	91.33%
CYP2C8 inhibition	+	0.6349	63.49%
CYP inhibitory promiscuity	-	0.8860	88.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5543	55.43%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9221	92.21%
Skin irritation	-	0.5272	52.72%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.7269	72.69%
Human Ether-a-go-go-Related Gene inhibition	+	0.6965	69.65%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5195	51.95%
skin sensitisation	-	0.9032	90.32%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8625	86.25%
Acute Oral Toxicity (c)	I	0.5311	53.11%
Estrogen receptor binding	+	0.7636	76.36%
Androgen receptor binding	+	0.7694	76.94%
Thyroid receptor binding	-	0.6581	65.81%
Glucocorticoid receptor binding	+	0.5583	55.83%
Aromatase binding	+	0.6418	64.18%
PPAR gamma	+	0.6233	62.33%
Honey bee toxicity	-	0.6326	63.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9455	94.55%

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	98.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.87%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.61%	97.09%
CHEMBL204	P00734	Thrombin	92.46%	96.01%
CHEMBL237	P41145	Kappa opioid receptor	91.20%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.18%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	90.81%	92.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.50%	94.66%
CHEMBL4581	P52732	Kinesin-like protein 1	90.30%	93.18%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.49%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.34%	96.38%
CHEMBL2996	Q05655	Protein kinase C delta	89.30%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.25%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.97%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.95%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.11%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.41%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.35%	95.93%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.27%	92.95%
CHEMBL5028	O14672	ADAM10	83.96%	97.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.96%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.82%	99.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.72%	97.47%
CHEMBL2514	O95665	Neurotensin receptor 2	83.57%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.49%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.38%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.19%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.05%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.30%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.13%	89.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.88%	97.29%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.67%	96.61%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.45%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.31%	90.71%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.97%	96.37%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.86%	96.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.35%	95.89%

Plants that contains it

• Cestrum parqui

Cross-Links

• PubChem: 73797120
• LOTUS: LTS0045274
• wikiData: Q105246186