2-[2-(15,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 03893e5b-45d6-4e7b-878c-e5d3ef3cb656
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-(15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(C(C(C6)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(C(C(C6)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C38H60O13/c1-16-8-11-38(47-14-16)17(2)26-25(51-38)13-22-20-7-6-19-12-23(39)29(43)33(37(19,5)21(20)9-10-36(22,26)4)50-35-32(28(42)24(40)15-46-35)49-34-31(45)30(44)27(41)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3
• InChI Key: WRPSQZLSOCAKEF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₁₃
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.40339196 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8924	89.24%
Caco-2	-	0.8760	87.60%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7436	74.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8876	88.76%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.6917	69.17%
P-glycoprotein substrate	+	0.5927	59.27%
CYP3A4 substrate	+	0.7470	74.70%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8129	81.29%
CYP3A4 inhibition	-	0.9509	95.09%
CYP2C9 inhibition	-	0.9165	91.65%
CYP2C19 inhibition	-	0.9392	93.92%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.9062	90.62%
CYP2C8 inhibition	+	0.7446	74.46%
CYP inhibitory promiscuity	-	0.9573	95.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5064	50.64%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9234	92.34%
Skin irritation	-	0.5793	57.93%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7835	78.35%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8919	89.19%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7778	77.78%
Acute Oral Toxicity (c)	I	0.4810	48.10%
Estrogen receptor binding	+	0.7430	74.30%
Androgen receptor binding	+	0.7272	72.72%
Thyroid receptor binding	-	0.6089	60.89%
Glucocorticoid receptor binding	-	0.4742	47.42%
Aromatase binding	+	0.7044	70.44%
PPAR gamma	+	0.6840	68.40%
Honey bee toxicity	-	0.5558	55.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9449	94.49%

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	97.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.19%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	92.90%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.57%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.75%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.86%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	88.36%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.18%	90.17%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.65%	98.99%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.19%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.97%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.85%	95.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.75%	94.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.74%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	83.33%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.45%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.97%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.26%	94.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.10%	89.05%
CHEMBL5028	O14672	ADAM10	80.08%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.06%	97.33%

Plants that contains it

• Maianthemum atropurpureum

Cross-Links

• PubChem: 73123377
• LOTUS: LTS0222362
• wikiData: Q105311505