Capsicoside B2

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	0938655b-38c0-412f-a3f8-4bae2494f346
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name	2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1
SMILES (Isomeric)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1
InChI	InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,5-17H2,1-4H3
InChI Key	GUSVHVVOABZHAH-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₉H₆₄O₁₃
Molecular Weight	740.90 g/mol
Exact Mass	740.43469209 g/mol
Topological Polar Surface Area (TPSA)	197.00 Å²
XlogP	2.80
Atomic LogP (AlogP)	1.44
H-Bond Acceptor	13
H-Bond Donor	7
Rotatable Bonds	6

Synonyms

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Tiqueside

DTXSID70869343

CHEBI:192858

Spirostan-3-yl 4-O-hexopyranosylhexopyranoside

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5917	59.17%
Caco-2	-	0.8804	88.04%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	0.8657	86.57%
OATP1B1 inhibitior	+	0.9285	92.85%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7707	77.07%
P-glycoprotein inhibitior	+	0.6982	69.82%
P-glycoprotein substrate	-	0.7380	73.80%
CYP3A4 substrate	+	0.7400	74.00%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9611	96.11%
CYP2C9 inhibition	-	0.9091	90.91%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.9089	90.89%
CYP2C8 inhibition	+	0.5841	58.41%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9174	91.74%
Skin irritation	-	0.7119	71.19%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7924	79.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7134	71.34%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7917	79.17%
Acute Oral Toxicity (c)	I	0.7761	77.61%
Estrogen receptor binding	+	0.7403	74.03%
Androgen receptor binding	+	0.6592	65.92%
Thyroid receptor binding	-	0.6291	62.91%
Glucocorticoid receptor binding	-	0.5228	52.28%
Aromatase binding	+	0.6398	63.98%
PPAR gamma	+	0.6447	64.47%
Honey bee toxicity	-	0.5135	51.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8210	82.10%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.45%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	94.82%	98.10%
CHEMBL233	P35372	Mu opioid receptor	93.53%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.07%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.69%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.61%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.93%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.64%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.81%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.18%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.09%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	88.06%	92.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.94%	97.86%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.51%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	85.41%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.29%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.93%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.90%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.75%	95.58%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.22%	97.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.93%	97.29%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.83%	96.77%
CHEMBL206	P03372	Estrogen receptor alpha	82.76%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.44%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.67%	93.10%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.66%	96.67%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.47%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.17%	95.36%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.