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

Details

• Internal ID: 145bdf8e-6d83-44aa-8734-184e03655b8c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C39H64O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h18-36,40-45H,6-17H2,1-5H3
• InChI Key: MFHJQDDEDDFDRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₂
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.43977747 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6426	64.26%
Caco-2	-	0.8788	87.88%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6457	64.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9277	92.77%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6899	68.99%
P-glycoprotein inhibitior	+	0.7088	70.88%
P-glycoprotein substrate	-	0.7058	70.58%
CYP3A4 substrate	+	0.7404	74.04%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9581	95.81%
CYP2C9 inhibition	-	0.9267	92.67%
CYP2C19 inhibition	-	0.8893	88.93%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.9082	90.82%
CYP2C8 inhibition	+	0.6043	60.43%
CYP inhibitory promiscuity	-	0.9145	91.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6009	60.09%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9191	91.91%
Skin irritation	-	0.6952	69.52%
Skin corrosion	-	0.9504	95.04%
Ames mutagenesis	-	0.7824	78.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7219	72.19%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.9401	94.01%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8173	81.73%
Acute Oral Toxicity (c)	I	0.7283	72.83%
Estrogen receptor binding	+	0.7417	74.17%
Androgen receptor binding	+	0.6431	64.31%
Thyroid receptor binding	-	0.6273	62.73%
Glucocorticoid receptor binding	-	0.4831	48.31%
Aromatase binding	+	0.6517	65.17%
PPAR gamma	+	0.6629	66.29%
Honey bee toxicity	-	0.5000	50.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7928	79.28%

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	97.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.08%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.17%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	93.24%	98.10%
CHEMBL233	P35372	Mu opioid receptor	93.06%	97.93%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.82%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.61%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.26%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.48%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.66%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.59%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.53%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	88.40%	95.93%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.96%	97.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.70%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.32%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.32%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.08%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.79%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.24%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.93%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.88%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.58%	96.21%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.82%	98.99%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.64%	96.77%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.09%	95.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.00%	95.58%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.97%	91.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.74%	97.29%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.15%	98.05%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.98%	93.10%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.73%	98.46%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.37%	96.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.30%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.27%	92.62%

Plants that contains it

• Asparagus cochinchinensis

Cross-Links

• PubChem: 162872692
• LOTUS: LTS0112028
• wikiData: Q105162672