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

Details

• Internal ID: 57ff4f5f-5207-48df-9bdc-cad43ed1e6cc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [4-hydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)C)OS(=O)(=O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)C)OS(=O)(=O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
• InChI: InChI=1S/C51H84O26S/c1-19(18-68-45-39(60)37(58)34(55)29(16-52)72-45)9-12-51(64)20(2)32-28(76-51)15-27-25-8-7-23-13-24(71-47-41(62)38(59)35(56)30(17-53)73-47)14-31(50(23,6)26(25)10-11-49(27,32)5)74-48-44(42(63)43(22(4)70-48)77-78(65,66)67)75-46-40(61)36(57)33(54)21(3)69-46/h7,19-22,24-48,52-64H,8-18H2,1-6H3,(H,65,66,67)
• InChI Key: ICOVFZTVWUSINS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₆S
• Molecular Weight: 1145.30 g/mol
• Exact Mass: 1144.49715395 g/mol
• Topological Polar Surface Area (TPSA): 418.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -3.18
• H-Bond Acceptor: 25
• H-Bond Donor: 14
• Rotatable Bonds: 16

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	-	0.8810	88.10%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.4852	48.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8490	84.90%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	+	0.9379	93.79%
P-glycoprotein inhibitior	+	0.7458	74.58%
P-glycoprotein substrate	+	0.7140	71.40%
CYP3A4 substrate	+	0.7562	75.62%
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	+	0.7439	74.39%
CYP inhibitory promiscuity	-	0.8878	88.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5258	52.58%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.9030	90.30%
Skin irritation	-	0.7370	73.70%
Skin corrosion	-	0.9080	90.80%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7852	78.52%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8439	84.39%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8737	87.37%
Acute Oral Toxicity (c)	III	0.5719	57.19%
Estrogen receptor binding	+	0.8301	83.01%
Androgen receptor binding	+	0.7300	73.00%
Thyroid receptor binding	+	0.5739	57.39%
Glucocorticoid receptor binding	+	0.7431	74.31%
Aromatase binding	+	0.6291	62.91%
PPAR gamma	+	0.8243	82.43%
Honey bee toxicity	-	0.5833	58.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5255	52.55%
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	98.48%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.12%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.66%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.36%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.08%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.30%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	92.79%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.78%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.55%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.88%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.73%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.48%	86.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.39%	98.05%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	88.68%	98.46%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.25%	85.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.80%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.96%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.83%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.67%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.86%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.86%	96.90%
CHEMBL333	P08253	Matrix metalloproteinase-2	84.81%	96.31%
CHEMBL3401	O75469	Pregnane X receptor	84.47%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.09%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.59%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.38%	96.21%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.97%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.93%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.31%	95.83%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.20%	90.08%

Plants that contains it

• Ophiopogon jaburan

Cross-Links

• PubChem: 162897697
• LOTUS: LTS0138715
• wikiData: Q105111101