16-[5-Hydroxy-4-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-15-one

Details

• Internal ID: a9bd2729-f8f4-49fe-b573-03487aec6b0a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[5-hydroxy-4-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-15-one
• InChI: InChI=1S/C62H100O32/c1-22(19-82-54-48(79)45(76)41(72)34(16-63)87-54)9-12-62(81-6)23(2)37-33(94-62)14-28-26-8-7-25-13-32(29(66)15-61(25,5)27(26)10-11-60(28,37)4)86-58-52(93-57-49(80)44(75)38(69)24(3)85-57)51(43(74)35(17-64)88-58)91-59-53(92-56-47(78)40(71)31(68)21-84-56)50(42(73)36(18-65)89-59)90-55-46(77)39(70)30(67)20-83-55/h23-28,30-59,63-65,67-80H,1,7-21H2,2-6H3
• InChI Key: LEYSLXXOZMMZLD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀O₃₂
• Molecular Weight: 1357.40 g/mol
• Exact Mass: 1356.6197710 g/mol
• Topological Polar Surface Area (TPSA): 490.00 Ų
• XlogP: -3.90
• Atomic LogP (AlogP): -6.25
• H-Bond Acceptor: 32
• H-Bond Donor: 17
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7404	74.04%
Caco-2	-	0.8717	87.17%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7224	72.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8426	84.26%
OATP1B3 inhibitior	+	0.9175	91.75%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9510	95.10%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	+	0.6799	67.99%
CYP3A4 substrate	+	0.7551	75.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.9160	91.60%
CYP2C9 inhibition	-	0.9054	90.54%
CYP2C19 inhibition	-	0.8949	89.49%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.9049	90.49%
CYP2C8 inhibition	+	0.7411	74.11%
CYP inhibitory promiscuity	-	0.9528	95.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6055	60.55%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8995	89.95%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.6802	68.02%
Human Ether-a-go-go-Related Gene inhibition	+	0.8089	80.89%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7602	76.02%
skin sensitisation	-	0.9010	90.10%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9238	92.38%
Acute Oral Toxicity (c)	I	0.6269	62.69%
Estrogen receptor binding	+	0.8127	81.27%
Androgen receptor binding	+	0.7348	73.48%
Thyroid receptor binding	+	0.5960	59.60%
Glucocorticoid receptor binding	+	0.7855	78.55%
Aromatase binding	+	0.6869	68.69%
PPAR gamma	+	0.8235	82.35%
Honey bee toxicity	-	0.5600	56.00%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9371	93.71%

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	98.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.37%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	95.67%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.86%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.99%	94.45%
CHEMBL204	P00734	Thrombin	92.98%	96.01%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.71%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.02%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.88%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.20%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.38%	96.21%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.73%	92.88%
CHEMBL1871	P10275	Androgen Receptor	86.27%	96.43%
CHEMBL237	P41145	Kappa opioid receptor	85.80%	98.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.59%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.49%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.27%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.93%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.25%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	84.24%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.08%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.66%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.37%	94.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.01%	92.78%
CHEMBL3820	P35557	Hexokinase type IV	81.94%	91.96%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.84%	95.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.52%	93.18%

Plants that contains it

• Ipheion uniflorum

Cross-Links

• PubChem: 162931391
• LOTUS: LTS0054133
• wikiData: Q105150893