Pulsatilloside B

Details

• Internal ID: 7f79ca9b-ee41-425d-b769-c76b416d7822
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
• InChI: InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(55-36)18-53-35-33(50)31(48)29(46)23(17-43)54-35)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(45)39(4,19-44)25(38)10-13-41(26,40)6/h21-36,43-51H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,38-,39-,40+,41+,42-/m0/s1
• InChI Key: PVVJZDLOKFUBNE-UGUOGOKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₄
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.46090684 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 14
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6980	69.80%
Caco-2	-	0.8853	88.53%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7315	73.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8816	88.16%
OATP1B3 inhibitior	+	0.8452	84.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7276	72.76%
BSEP inhibitior	-	0.5426	54.26%
P-glycoprotein inhibitior	+	0.7199	71.99%
P-glycoprotein substrate	-	0.5906	59.06%
CYP3A4 substrate	+	0.7258	72.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.9279	92.79%
CYP2C9 inhibition	-	0.9079	90.79%
CYP2C19 inhibition	-	0.9070	90.70%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.9055	90.55%
CYP2C8 inhibition	+	0.6752	67.52%
CYP inhibitory promiscuity	-	0.9594	95.94%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6772	67.72%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9127	91.27%
Skin irritation	+	0.5344	53.44%
Skin corrosion	-	0.9440	94.40%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7647	76.47%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9117	91.17%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6407	64.07%
Acute Oral Toxicity (c)	I	0.5670	56.70%
Estrogen receptor binding	+	0.7591	75.91%
Androgen receptor binding	+	0.7595	75.95%
Thyroid receptor binding	-	0.6233	62.33%
Glucocorticoid receptor binding	+	0.5813	58.13%
Aromatase binding	+	0.6441	64.41%
PPAR gamma	+	0.7182	71.82%
Honey bee toxicity	-	0.6575	65.75%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9592	95.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL233	P35372	Mu opioid receptor	95.95%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.53%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.25%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.15%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.85%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.12%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.73%	96.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.19%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.78%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.42%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.34%	91.24%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.49%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.42%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.41%	89.05%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	86.06%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	85.83%	98.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.76%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.42%	92.94%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.17%	82.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.12%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.07%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.36%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	82.24%	95.93%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.64%	85.83%
CHEMBL5028	O14672	ADAM10	81.55%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.21%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.69%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.66%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.52%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.52%	97.79%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.40%	97.33%

Plants that contains it

• Pulsatilla chinensis

Cross-Links

• PubChem: 10843030
• NPASS: NPC37055
• LOTUS: LTS0070242
• wikiData: Q105215619