[5-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate

Details

• Internal ID: 23bc3fb6-6084-49e4-b98d-4b609a68dfcd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate
• InChI: InChI=1S/C54H88O26S/c1-23(2)11-10-15-52(8)53(66)18-17-51(7)25-12-13-30-49(4,5)32(14-16-50(30,6)26(25)19-31(57)54(51,53)48(65)79-52)75-47-43(35(60)29(22-71-47)80-81(67,68)69)78-44-37(62)36(61)40(24(3)72-44)76-46-39(64)42(34(59)28(21-56)74-46)77-45-38(63)41(70-9)33(58)27(20-55)73-45/h19,23-25,27-47,55-64,66H,10-18,20-22H2,1-9H3,(H,67,68,69)
• InChI Key: QHVUDSKPSXWONS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₆S
• Molecular Weight: 1185.30 g/mol
• Exact Mass: 1184.52845408 g/mol
• Topological Polar Surface Area (TPSA): 404.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.40
• H-Bond Acceptor: 25
• H-Bond Donor: 12
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8668	86.68%
Caco-2	-	0.8673	86.73%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5616	56.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8219	82.19%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9236	92.36%
P-glycoprotein inhibitior	+	0.7454	74.54%
P-glycoprotein substrate	+	0.7714	77.14%
CYP3A4 substrate	+	0.7549	75.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.7630	76.30%
CYP2C9 inhibition	-	0.7410	74.10%
CYP2C19 inhibition	-	0.7127	71.27%
CYP2D6 inhibition	-	0.8690	86.90%
CYP1A2 inhibition	-	0.7416	74.16%
CYP2C8 inhibition	+	0.7455	74.55%
CYP inhibitory promiscuity	-	0.8973	89.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5274	52.74%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.8986	89.86%
Skin irritation	-	0.7505	75.05%
Skin corrosion	-	0.9117	91.17%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7144	71.44%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.6012	60.12%
skin sensitisation	-	0.8445	84.45%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8933	89.33%
Acute Oral Toxicity (c)	III	0.5789	57.89%
Estrogen receptor binding	+	0.7900	79.00%
Androgen receptor binding	+	0.7641	76.41%
Thyroid receptor binding	+	0.6551	65.51%
Glucocorticoid receptor binding	+	0.7933	79.33%
Aromatase binding	+	0.6785	67.85%
PPAR gamma	+	0.8275	82.75%
Honey bee toxicity	-	0.6427	64.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9830	98.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.29%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	94.33%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.47%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.48%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.46%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.27%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.27%	95.83%
CHEMBL1937	Q92769	Histone deacetylase 2	89.07%	94.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.49%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.21%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.57%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.36%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.28%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.66%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.51%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.49%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.46%	96.77%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.82%	89.67%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.73%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.56%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.53%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.41%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.59%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.93%	92.50%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.85%	95.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.02%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156832
• LOTUS: LTS0218221
• wikiData: Q105221170