Turpinionoside C

Details

• Internal ID: 0113d98d-4455-43d3-9b62-c5bcec6e889f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(1R,2S,3S,4S)-3-[(3R)-3-hydroxybutyl]-4-(hydroxymethyl)-2,4-dimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(CCC(C1CCC(C)O)(C)CO)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H](CC[C@]([C@H]1CC[C@@H](C)O)(C)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C19H36O8/c1-10(22)4-5-12-11(2)13(6-7-19(12,3)9-21)26-18-17(25)16(24)15(23)14(8-20)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12+,13-,14-,15-,16+,17-,18-,19-/m1/s1
• InChI Key: FJDMZCATSFTJNM-UYQFIUQTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₆O₈
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.24101810 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.62
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7722	77.22%
Caco-2	-	0.7729	77.29%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7629	76.29%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8842	88.42%
OATP1B3 inhibitior	+	0.8807	88.07%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8573	85.73%
P-glycoprotein inhibitior	-	0.8498	84.98%
P-glycoprotein substrate	-	0.8109	81.09%
CYP3A4 substrate	+	0.6447	64.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8379	83.79%
CYP3A4 inhibition	-	0.8979	89.79%
CYP2C9 inhibition	-	0.8718	87.18%
CYP2C19 inhibition	-	0.8850	88.50%
CYP2D6 inhibition	-	0.9571	95.71%
CYP1A2 inhibition	-	0.9154	91.54%
CYP2C8 inhibition	-	0.8095	80.95%
CYP inhibitory promiscuity	-	0.9719	97.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7226	72.26%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9600	96.00%
Skin irritation	-	0.7608	76.08%
Skin corrosion	-	0.9668	96.68%
Ames mutagenesis	-	0.7007	70.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.4905	49.05%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.8318	83.18%
skin sensitisation	-	0.9202	92.02%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7865	78.65%
Acute Oral Toxicity (c)	III	0.4522	45.22%
Estrogen receptor binding	-	0.4864	48.64%
Androgen receptor binding	-	0.5275	52.75%
Thyroid receptor binding	+	0.6859	68.59%
Glucocorticoid receptor binding	-	0.4816	48.16%
Aromatase binding	+	0.6601	66.01%
PPAR gamma	+	0.5338	53.38%
Honey bee toxicity	-	0.7822	78.22%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.6887	68.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.94%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	93.52%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.45%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.18%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.84%	96.47%
CHEMBL220	P22303	Acetylcholinesterase	91.81%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	89.67%	98.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.30%	96.21%
CHEMBL221	P23219	Cyclooxygenase-1	88.49%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.81%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	86.04%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.35%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.34%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.22%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.75%	92.86%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.19%	99.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.11%	95.83%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.05%	96.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.93%	98.05%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.55%	92.88%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.33%	97.14%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.17%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.69%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.58%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.33%	100.00%

Plants that contains it

• Staphylea ternata

Cross-Links

• PubChem: 101165166
• NPASS: NPC80915
• LOTUS: LTS0101025
• wikiData: Q104995996