2-[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: fab1dd0f-5f97-44e8-b86d-a159139b38fd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C45H72O17/c1-19-9-14-44(55-18-19)22(4)45(54)29(62-44)16-27-25-8-7-23-15-24(10-12-42(23,5)26(25)11-13-43(27,45)6)58-41-36(53)33(50)38(28(17-46)59-41)61-40-35(52)32(49)37(21(3)57-40)60-39-34(51)31(48)30(47)20(2)56-39/h7,19-22,24-41,46-54H,8-18H2,1-6H3
• InChI Key: SDKBQVMCOACPED-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₇
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.47695082 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.36
• H-Bond Acceptor: 17
• H-Bond Donor: 9
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7196	71.96%
Caco-2	-	0.8879	88.79%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8666	86.66%
P-glycoprotein inhibitior	+	0.7360	73.60%
P-glycoprotein substrate	+	0.6383	63.83%
CYP3A4 substrate	+	0.7372	73.72%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7684	76.84%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9117	91.17%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.8970	89.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7955	79.55%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8087	80.87%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8626	86.26%
Androgen receptor binding	+	0.7607	76.07%
Thyroid receptor binding	-	0.5286	52.86%
Glucocorticoid receptor binding	+	0.6369	63.69%
Aromatase binding	+	0.6842	68.42%
PPAR gamma	+	0.7948	79.48%
Honey bee toxicity	-	0.5762	57.62%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9442	94.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.78%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.94%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.78%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.10%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	90.91%	95.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.08%	91.71%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.02%	97.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.24%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.54%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.19%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.95%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.73%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.77%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	85.65%	94.75%
CHEMBL2581	P07339	Cathepsin D	85.62%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.64%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.39%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	83.83%	92.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.21%	94.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.74%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.65%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	81.23%	91.49%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.15%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.04%	94.08%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.54%	96.39%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.41%	89.05%

Plants that contains it

• Trillium erectum

Cross-Links

• PubChem: 162924506
• LOTUS: LTS0076278
• wikiData: Q105250700