[(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6aR,6bR,8aR,11S,12S,12aS,14aR,14bR)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

Details

• Internal ID: b2bc9007-09fd-4740-bbbe-610bc496559b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6aR,6bR,8aR,11S,12S,12aS,14aR,14bR)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• InChI: InChI=1S/C36H62O11S/c1-20-26-21-8-9-24-32(4)12-11-25(46-30-29(47-48(42,43)44)28(40)27(39)22(18-37)45-30)31(2,3)23(32)10-13-34(24,6)33(21,5)14-16-36(26,19-38)17-15-35(20,7)41/h20-30,37-41H,8-19H2,1-7H3,(H,42,43,44)/t20-,21+,22+,23-,24+,25-,26+,27+,28-,29+,30-,32-,33+,34+,35-,36-/m0/s1
• InChI Key: GTJOSBALQPHYFB-WUXCJZQPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₁S
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.40128396 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6641	66.41%
Caco-2	-	0.8661	86.61%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4636	46.36%
OATP2B1 inhibitior	-	0.7204	72.04%
OATP1B1 inhibitior	+	0.8582	85.82%
OATP1B3 inhibitior	+	0.9196	91.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8632	86.32%
P-glycoprotein inhibitior	+	0.7509	75.09%
P-glycoprotein substrate	-	0.6558	65.58%
CYP3A4 substrate	+	0.7316	73.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8560	85.60%
CYP3A4 inhibition	-	0.8652	86.52%
CYP2C9 inhibition	-	0.7938	79.38%
CYP2C19 inhibition	-	0.7335	73.35%
CYP2D6 inhibition	-	0.8876	88.76%
CYP1A2 inhibition	-	0.7526	75.26%
CYP2C8 inhibition	+	0.5461	54.61%
CYP inhibitory promiscuity	-	0.9563	95.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6332	63.32%
Eye corrosion	-	0.9702	97.02%
Eye irritation	-	0.9097	90.97%
Skin irritation	-	0.7710	77.10%
Skin corrosion	-	0.8903	89.03%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6553	65.53%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.6388	63.88%
skin sensitisation	-	0.8353	83.53%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8983	89.83%
Acute Oral Toxicity (c)	III	0.6055	60.55%
Estrogen receptor binding	+	0.6030	60.30%
Androgen receptor binding	+	0.7436	74.36%
Thyroid receptor binding	-	0.6110	61.10%
Glucocorticoid receptor binding	+	0.5923	59.23%
Aromatase binding	+	0.6476	64.76%
PPAR gamma	+	0.6578	65.78%
Honey bee toxicity	-	0.6219	62.19%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9574	95.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL204	P00734	Thrombin	96.94%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.28%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.57%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.27%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.06%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.79%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.30%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.06%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.69%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.24%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	88.22%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.70%	91.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.44%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.10%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.60%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	85.31%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.75%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.89%	96.77%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.78%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.15%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.94%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.81%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.73%	94.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.49%	92.88%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.74%	99.18%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.65%	91.03%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 102446074
• LOTUS: LTS0003412
• wikiData: Q105018872