16-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

Details

• Internal ID: 16b912a1-c3b0-42f0-8b4c-645cbb393067
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC19CCC(CO9)CO
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC19CCC(CO9)CO
• InChI: InChI=1S/C44H70O19/c1-18-30-27(63-44(18)9-4-19(13-45)15-58-44)12-23-21-11-25(47)24-10-20(5-7-42(24,2)22(21)6-8-43(23,30)3)59-40-37(55)34(52)38(62-41-36(54)33(51)32(50)28(14-46)60-41)29(61-40)17-57-39-35(53)31(49)26(48)16-56-39/h18-24,26-41,45-46,48-55H,4-17H2,1-3H3
• InChI Key: OQVGNXWQKHWAAQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₀O₁₉
• Molecular Weight: 903.00 g/mol
• Exact Mass: 902.45113000 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.94
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5734	57.34%
Caco-2	-	0.8842	88.42%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.6883	68.83%
P-glycoprotein inhibitior	+	0.7231	72.31%
P-glycoprotein substrate	+	0.5631	56.31%
CYP3A4 substrate	+	0.7495	74.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	-	0.9265	92.65%
CYP2C9 inhibition	-	0.9261	92.61%
CYP2C19 inhibition	-	0.9124	91.24%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.9264	92.64%
CYP2C8 inhibition	+	0.6880	68.80%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6417	64.17%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9106	91.06%
Skin irritation	-	0.6168	61.68%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.7340	73.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.7492	74.92%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7851	78.51%
skin sensitisation	-	0.9422	94.22%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8617	86.17%
Acute Oral Toxicity (c)	I	0.7641	76.41%
Estrogen receptor binding	+	0.8325	83.25%
Androgen receptor binding	+	0.7107	71.07%
Thyroid receptor binding	-	0.5817	58.17%
Glucocorticoid receptor binding	+	0.5971	59.71%
Aromatase binding	+	0.6417	64.17%
PPAR gamma	+	0.7121	71.21%
Honey bee toxicity	-	0.6135	61.35%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8173	81.73%

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	98.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.50%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.63%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.31%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.04%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.68%	100.00%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.69%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.58%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.58%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.28%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.19%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.12%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.81%	93.04%
CHEMBL1914	P06276	Butyrylcholinesterase	86.55%	95.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.45%	91.49%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.98%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.90%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.96%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	83.58%	92.50%
CHEMBL5028	O14672	ADAM10	81.88%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.45%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.19%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.06%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.88%	94.00%
CHEMBL1871	P10275	Androgen Receptor	80.67%	96.43%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.32%	92.32%

Plants that contains it

• Smilax sieboldii

Cross-Links

• PubChem: 162996986
• LOTUS: LTS0166805
• wikiData: Q105197269