[6-[[6,16-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4-hydroxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate

Details

• Internal ID: 6433bea7-52b9-4748-8451-cf0466b009ad
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [6-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4-hydroxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate
• InChI: InChI=1S/C45H74O21S/c1-18(17-59-40-35(52)34(51)32(49)28(16-46)62-40)9-12-45(55)19(2)30-27(65-45)15-26-24-8-7-22-13-23(47)14-29(44(22,6)25(24)10-11-43(26,30)5)63-42-39(37(54)38(21(4)61-42)66-67(56,57)58)64-41-36(53)33(50)31(48)20(3)60-41/h7,18-21,23-42,46-55H,8-17H2,1-6H3,(H,56,57,58)
• InChI Key: MHNOLLZUWPNKGO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₂₁S
• Molecular Weight: 983.10 g/mol
• Exact Mass: 982.44433054 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -1.01
• H-Bond Acceptor: 20
• H-Bond Donor: 11
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8092	80.92%
Caco-2	-	0.8832	88.32%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4852	48.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8477	84.77%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	+	0.8966	89.66%
P-glycoprotein inhibitior	+	0.7447	74.47%
P-glycoprotein substrate	+	0.7133	71.33%
CYP3A4 substrate	+	0.7571	75.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8516	85.16%
CYP3A4 inhibition	-	0.8294	82.94%
CYP2C9 inhibition	-	0.7656	76.56%
CYP2C19 inhibition	-	0.7252	72.52%
CYP2D6 inhibition	-	0.8709	87.09%
CYP1A2 inhibition	-	0.7468	74.68%
CYP2C8 inhibition	+	0.7401	74.01%
CYP inhibitory promiscuity	-	0.8878	88.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5258	52.58%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.9057	90.57%
Skin irritation	-	0.7370	73.70%
Skin corrosion	-	0.9080	90.80%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7771	77.71%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.6695	66.95%
skin sensitisation	-	0.8439	84.39%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8723	87.23%
Acute Oral Toxicity (c)	III	0.5719	57.19%
Estrogen receptor binding	+	0.8304	83.04%
Androgen receptor binding	+	0.7255	72.55%
Thyroid receptor binding	-	0.4902	49.02%
Glucocorticoid receptor binding	+	0.7241	72.41%
Aromatase binding	+	0.6348	63.48%
PPAR gamma	+	0.8000	80.00%
Honey bee toxicity	-	0.5768	57.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9828	98.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	98.42%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.08%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.97%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.29%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.14%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.86%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.39%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.03%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.50%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.56%	98.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.37%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	89.29%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.67%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.92%	92.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.78%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	87.58%	98.46%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.28%	85.31%
CHEMBL333	P08253	Matrix metalloproteinase-2	86.91%	96.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.02%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.87%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.58%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.29%	94.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.80%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.43%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.18%	96.90%
CHEMBL221	P23219	Cyclooxygenase-1	81.53%	90.17%
CHEMBL4581	P52732	Kinesin-like protein 1	81.36%	93.18%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.30%	92.78%
CHEMBL1871	P10275	Androgen Receptor	81.07%	96.43%

Plants that contains it

• Ophiopogon japonicus

Cross-Links

• PubChem: 163073460
• LOTUS: LTS0038093
• wikiData: Q105163894