[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-3-acetyloxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(3S)-3-[(3S)-3-[(3S)-3-[(3S)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoyl]oxybutanoyl]oxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 8403f739-68f8-46de-a9f2-18166d7d1f6f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-3-acetyloxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(3S)-3-[(3S)-3-[(3S)-3-[(3S)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoyl]oxybutanoyl]oxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C71H112O31/c1-30(73)21-45(78)91-31(2)22-46(79)92-32(3)23-47(80)93-33(4)24-48(81)98-55-35(6)96-64(59(52(55)85)101-63-58(97-37(8)74)53(86)56(36(7)95-63)99-61-54(87)57(41(76)28-90-61)100-62-51(84)50(83)49(82)34(5)94-62)102-65(89)71-20-19-66(9,10)25-39(71)38-15-16-43-67(11)26-40(75)60(88)68(12,29-72)42(67)17-18-69(43,13)70(38,14)27-44(71)77/h15,30-36,39-44,49-64,72-73,75-77,82-88H,16-29H2,1-14H3/t30-,31-,32-,33-,34-,35+,36-,39-,40-,41+,42+,43+,44+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,67+,68-,69+,70+,71+/m0/s1
• InChI Key: SLXPOTIOERVLHR-CWNFBPSGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₁H₁₁₂O₃₁
• Molecular Weight: 1461.60 g/mol
• Exact Mass: 1460.7187568 g/mol
• Topological Polar Surface Area (TPSA): 465.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.46
• H-Bond Acceptor: 31
• H-Bond Donor: 12
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7601	76.01%
Caco-2	-	0.8583	85.83%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7337	73.37%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9687	96.87%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.7524	75.24%
CYP3A4 substrate	+	0.7473	74.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8774	87.74%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.8704	87.04%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.7884	78.84%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7364	73.64%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.7319	73.19%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4675	46.75%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.6000	60.00%
Androgen receptor binding	+	0.7636	76.36%
Thyroid receptor binding	+	0.7188	71.88%
Glucocorticoid receptor binding	+	0.8202	82.02%
Aromatase binding	+	0.7318	73.18%
PPAR gamma	+	0.8143	81.43%
Honey bee toxicity	-	0.6503	65.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6150	61.50%
Fish aquatic toxicity	+	0.9585	95.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.41%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.08%	96.77%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.36%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.23%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.89%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.15%	94.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.26%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.04%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.00%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.94%	97.36%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.09%	91.65%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.28%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.27%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.24%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.23%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.90%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.18%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.94%	92.78%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.78%	95.71%
CHEMBL5028	O14672	ADAM10	84.43%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.21%	92.62%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.48%	89.44%

Plants that contains it

• Bellis perennis

Cross-Links

• PubChem: 162821369
• LOTUS: LTS0143096
• wikiData: Q105255724