Bascopasaponin C

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	087f8be4-6e41-4978-8741-b6711fc8be96
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C
SMILES (Isomeric)	CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C
InChI	InChI=1S/C46H74O17/c1-21(2)14-22-17-57-46-19-45(20-58-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)61-40-36(63-38-33(53)31(51)26(16-48)60-38)35(24(49)18-56-40)62-39-34(54)32(52)30(50)25(15-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23-,24+,25-,26+,27+,28-,29+,30-,31+,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46-/m1/s1
InChI Key	ZOFQVMPJZHCDBS-MUUHSGPCSA-N
Popularity	18 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₆H₇₄O₁₇
Molecular Weight	899.10 g/mol
Exact Mass	898.49260089 g/mol
Topological Polar Surface Area (TPSA)	256.00 Å²
XlogP	2.00
Atomic LogP (AlogP)	0.46
H-Bond Acceptor	17
H-Bond Donor	9
Rotatable Bonds	9

Synonyms

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178064-13-6

Bascopasaponin C

Bascopasaponin C, (-)-

UNII-26FG38011G

Bascopasaponin C (constituent of bacopa) [DSC]

26FG38011G

(-)-Bacopasaponin C

HY-N6015

AKOS040760294

MS-31677

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.7395	73.95%
Caco-2	-	0.8887	88.87%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7487	74.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8263	82.63%
OATP1B3 inhibitior	+	0.8885	88.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6056	60.56%
P-glycoprotein inhibitior	+	0.7539	75.39%
P-glycoprotein substrate	-	0.5393	53.93%
CYP3A4 substrate	+	0.7485	74.85%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	-	0.9226	92.26%
CYP2C9 inhibition	-	0.8642	86.42%
CYP2C19 inhibition	-	0.9010	90.10%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.9012	90.12%
CYP2C8 inhibition	+	0.6848	68.48%
CYP inhibitory promiscuity	-	0.9197	91.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5717	57.17%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9068	90.68%
Skin irritation	-	0.5769	57.69%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8126	81.26%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.8994	89.94%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7864	78.64%
Acute Oral Toxicity (c)	I	0.6698	66.98%
Estrogen receptor binding	+	0.7681	76.81%
Androgen receptor binding	+	0.7573	75.73%
Thyroid receptor binding	-	0.5707	57.07%
Glucocorticoid receptor binding	+	0.6566	65.66%
Aromatase binding	+	0.6566	65.66%
PPAR gamma	+	0.7521	75.21%
Honey bee toxicity	-	0.5644	56.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9306	93.06%

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
CHEMBL325	Q13547	Histone deacetylase 1	96.48%	95.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.77%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.68%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.20%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	90.09%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.85%	97.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.84%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.19%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.65%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.22%	97.28%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.78%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.57%	91.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.50%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.13%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.55%	95.89%
CHEMBL3589	P55263	Adenosine kinase	84.21%	98.05%
CHEMBL3524	P56524	Histone deacetylase 4	84.13%	92.97%
CHEMBL221	P23219	Cyclooxygenase-1	82.68%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.96%	92.62%
CHEMBL237	P41145	Kappa opioid receptor	81.71%	98.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.29%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.35%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.34%	89.05%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.32%	95.36%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.25%	98.75%

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.