[3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-11-hydroxy-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: 4ec85c90-b213-4afe-a26a-6db6cc9f3456
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-11-hydroxy-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/C59H94O29/c1-54(2)11-13-59(53(78)88-52-46(39(73)36(70)29(19-62)82-52)86-50-43(77)40(74)44(30(20-63)83-50)84-48-41(75)33(67)26(66)21-79-48)14-12-57(5)23(24(59)15-54)7-8-32-55(3)16-25(65)47(56(4,22-64)31(55)9-10-58(32,57)6)87-51-45(38(72)35(69)28(18-61)81-51)85-49-42(76)37(71)34(68)27(17-60)80-49/h7,22,24-52,60-63,65-77H,8-21H2,1-6H3
• InChI Key: OUPMALNONBDTAL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₉
• Molecular Weight: 1267.40 g/mol
• Exact Mass: 1266.58807696 g/mol
• Topological Polar Surface Area (TPSA): 470.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -5.42
• H-Bond Acceptor: 29
• H-Bond Donor: 17
• Rotatable Bonds: 15

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	-	0.8736	87.36%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8102	81.02%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9289	92.89%
P-glycoprotein inhibitior	+	0.7445	74.45%
P-glycoprotein substrate	-	0.5934	59.34%
CYP3A4 substrate	+	0.7212	72.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8579	85.79%
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	+	0.7156	71.56%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8984	89.84%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7900	79.00%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.8824	88.24%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8495	84.95%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.7503	75.03%
Androgen receptor binding	+	0.7608	76.08%
Thyroid receptor binding	+	0.6493	64.93%
Glucocorticoid receptor binding	+	0.7952	79.52%
Aromatase binding	+	0.6410	64.10%
PPAR gamma	+	0.8286	82.86%
Honey bee toxicity	-	0.6388	63.88%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
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	99.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.93%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.64%	95.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.06%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.82%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.72%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.52%	96.77%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.65%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.80%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.49%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.20%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.06%	86.92%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.53%	95.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.93%	91.24%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.53%	83.57%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.42%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.29%	94.33%
CHEMBL5028	O14672	ADAM10	82.29%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.41%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.27%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.95%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.83%	89.00%

Plants that contains it

• Polygala japonica

Cross-Links

• PubChem: 85150795
• LOTUS: LTS0055640
• wikiData: Q105200346