2-(5',14-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: f21d76bb-25c8-4df6-a7ee-c56bd758e2c5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-(5',14-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C33H54O10/c1-16-25-22(43-33(16)10-9-30(2,39)15-40-33)13-21-19-6-5-17-11-18(41-29-28(38)27(37)26(36)23(14-34)42-29)12-24(35)32(17,4)20(19)7-8-31(21,25)3/h16-29,34-39H,5-15H2,1-4H3
• InChI Key: KLENABFTIREBSY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₁₀
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.37169792 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5246	52.46%
Caco-2	-	0.8571	85.71%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	0.5839	58.39%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.8874	88.74%
P-glycoprotein inhibitior	+	0.6534	65.34%
P-glycoprotein substrate	-	0.5835	58.35%
CYP3A4 substrate	+	0.7458	74.58%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	-	0.8997	89.97%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9215	92.15%
CYP2C8 inhibition	+	0.6425	64.25%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9252	92.52%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7533	75.33%
Human Ether-a-go-go-Related Gene inhibition	+	0.7040	70.40%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7824	78.24%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5904	59.04%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.6061	60.61%
Androgen receptor binding	+	0.6584	65.84%
Thyroid receptor binding	-	0.6127	61.27%
Glucocorticoid receptor binding	-	0.4840	48.40%
Aromatase binding	+	0.6489	64.89%
PPAR gamma	+	0.5855	58.55%
Honey bee toxicity	-	0.6258	62.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7523	75.23%

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	97.60%	96.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	94.52%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.07%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.55%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.36%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.60%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	92.55%	98.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.89%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.85%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.78%	95.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.66%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.31%	96.38%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.27%	97.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.17%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	83.15%	97.79%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.06%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.61%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.03%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.85%	96.61%
CHEMBL204	P00734	Thrombin	81.57%	96.01%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.39%	97.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.71%	91.03%
CHEMBL220	P22303	Acetylcholinesterase	80.63%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.26%	97.25%

Plants that contains it

• Cordyline stricta

Cross-Links

• PubChem: 163018560
• LOTUS: LTS0152245
• wikiData: Q105142564