2-[5-Hydroxy-6-(hydroxymethyl)-2-(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-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 462a810d-03d5-4312-a1db-393c19e24447
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-hydroxy-6-(hydroxymethyl)-2-(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-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C50H80O21/c1-20-8-13-50(64-17-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(70-45-40(60)37(57)33(53)22(3)65-45)42(36(56)30(16-51)67-47)69-46-41(61)38(58)35(55)31(68-46)19-63-44-39(59)34(54)28(52)18-62-44/h6,20-22,24-47,51-61H,7-19H2,1-5H3
• InChI Key: QZSVZGSMQMMOAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₁
• Molecular Weight: 1017.20 g/mol
• Exact Mass: 1016.51920956 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.32
• H-Bond Acceptor: 21
• H-Bond Donor: 11
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8856	88.56%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8816	88.16%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9072	90.72%
P-glycoprotein inhibitior	+	0.7328	73.28%
P-glycoprotein substrate	+	0.6110	61.10%
CYP3A4 substrate	+	0.7517	75.17%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.7836	78.36%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9089	90.89%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8189	81.89%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.9750	97.50%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8963	89.63%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8730	87.30%
Androgen receptor binding	+	0.7187	71.87%
Thyroid receptor binding	-	0.5114	51.14%
Glucocorticoid receptor binding	+	0.5549	55.49%
Aromatase binding	+	0.6447	64.47%
PPAR gamma	+	0.7818	78.18%
Honey bee toxicity	-	0.5843	58.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9176	91.76%

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	98.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.91%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.81%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.00%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.03%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.61%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.51%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.46%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	89.18%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.08%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	87.95%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.60%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.05%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.43%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.89%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.27%	93.04%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.11%	89.05%
CHEMBL2581	P07339	Cathepsin D	84.64%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.77%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.49%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	82.03%	98.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.55%	86.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.07%	96.90%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.00%	95.83%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.89%	100.00%
CHEMBL5957	P21589	5'-nucleotidase	80.69%	97.78%

Plants that contains it

• Balanites aegyptiaca

Cross-Links

• PubChem: 163043168
• LOTUS: LTS0015219
• wikiData: Q105232352