[3,5-Dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-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

Details

• Internal ID: d904bc6b-bafd-49d4-9701-f59539f99d0e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-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
• InChI: InChI=1S/C51H82O16/c1-24(2)21-34(54)65-41-36(55)26(5)63-44(40(41)59)67-46(60)51-18-13-27(25(3)4)35(51)28-11-12-32-48(8)16-15-33(47(6,7)31(48)14-17-50(32,10)49(28,9)19-20-51)64-45-42(38(57)30(53)23-62-45)66-43-39(58)37(56)29(52)22-61-43/h24,26-33,35-45,52-53,55-59H,3,11-23H2,1-2,4-10H3
• InChI Key: IHRXJUQPXYIPTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₁₆
• Molecular Weight: 951.20 g/mol
• Exact Mass: 950.56028652 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 16
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7661	76.61%
Caco-2	-	0.8790	87.90%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8219	82.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8221	82.21%
OATP1B3 inhibitior	+	0.8414	84.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7026	70.26%
BSEP inhibitior	+	0.7986	79.86%
P-glycoprotein inhibitior	+	0.7523	75.23%
P-glycoprotein substrate	+	0.6510	65.10%
CYP3A4 substrate	+	0.7426	74.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8780	87.80%
CYP3A4 inhibition	-	0.8835	88.35%
CYP2C9 inhibition	-	0.8140	81.40%
CYP2C19 inhibition	-	0.8795	87.95%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.9081	90.81%
CYP2C8 inhibition	+	0.7215	72.15%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6514	65.14%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9042	90.42%
Skin irritation	+	0.5051	50.51%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7803	78.03%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.7433	74.33%
skin sensitisation	-	0.8828	88.28%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.9224	92.24%
Acute Oral Toxicity (c)	III	0.4798	47.98%
Estrogen receptor binding	+	0.7651	76.51%
Androgen receptor binding	+	0.7541	75.41%
Thyroid receptor binding	-	0.5071	50.71%
Glucocorticoid receptor binding	+	0.7498	74.98%
Aromatase binding	+	0.5933	59.33%
PPAR gamma	+	0.7949	79.49%
Honey bee toxicity	-	0.5997	59.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9883	98.83%

Targets

Proven Targets:

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	98.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.69%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.53%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.24%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.68%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.72%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.84%	97.36%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.67%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	89.30%	98.10%
CHEMBL226	P30542	Adenosine A1 receptor	89.10%	95.93%
CHEMBL325	Q13547	Histone deacetylase 1	89.02%	95.92%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.55%	95.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.44%	86.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.13%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.09%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.58%	96.47%
CHEMBL233	P35372	Mu opioid receptor	87.57%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	87.24%	99.17%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.27%	97.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.75%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.65%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.24%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.65%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.63%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.42%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.10%	92.94%
CHEMBL5028	O14672	ADAM10	83.74%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.11%	97.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.77%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.54%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.25%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.55%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.49%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.37%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.23%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.90%	99.17%

Plants that contains it

• Campsiandra guayanensis

Cross-Links

• PubChem: 73073483
• LOTUS: LTS0086708
• wikiData: Q105113229