2-[3-Hydroxy-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)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 4fbdb078-7e10-476f-a9c8-00c1645035ae
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[3-hydroxy-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)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-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)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)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)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)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)58-41-38(61-40-36(53)34(51)31(48)21(3)57-40)37(32(49)28(17-46)59-41)60-39-35(52)33(50)30(47)20(2)56-39/h7,19-22,24-41,46-54H,8-18H2,1-6H3
• InChI Key: NLMRPYJFEJTQEC-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: 0.60
• 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	-	0.8883	88.83%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8552	85.52%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8270	82.70%
P-glycoprotein inhibitior	+	0.7293	72.93%
P-glycoprotein substrate	+	0.6299	62.99%
CYP3A4 substrate	+	0.7382	73.82%
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	+	0.7787	77.87%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9122	91.22%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.9070	90.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7602	76.02%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9750	97.50%
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	-	0.7269	72.69%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8383	83.83%
Androgen receptor binding	+	0.7602	76.02%
Thyroid receptor binding	-	0.5694	56.94%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6589	65.89%
PPAR gamma	+	0.7526	75.26%
Honey bee toxicity	-	0.5907	59.07%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.25%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.41%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.02%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.85%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.19%	97.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.92%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.34%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.76%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	86.80%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.35%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.24%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.00%	91.71%
CHEMBL5255	O00206	Toll-like receptor 4	85.87%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.68%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.45%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.80%	94.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.77%	96.61%
CHEMBL1951	P21397	Monoamine oxidase A	84.77%	91.49%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.48%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.01%	86.92%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.40%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.13%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.82%	96.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.74%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.69%	92.62%

Plants that contains it

• Dioscorea bulbifera
• Dracaena arborea

Cross-Links

• PubChem: 75166604
• LOTUS: LTS0088326
• wikiData: Q105181454