[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 9bf2a526-fed1-48b0-8229-9793a10ad853
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C47H76O20S/c1-42(2)14-16-47(17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(67-68(58,59)60)43(3,4)27(44)10-13-46(28,45)7)41(57)66-40-35(55)32(52)31(51)26(64-40)21-62-38-36(56)33(53)37(25(19-48)63-38)65-39-34(54)30(50)24(49)20-61-39/h8,23-40,48-56H,9-21H2,1-7H3,(H,58,59,60)/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,44-,45+,46+,47-/m0/s1
• InChI Key: MQTQAZVJIFDKCI-JNRZMTPBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₂₀S
• Molecular Weight: 993.20 g/mol
• Exact Mass: 992.46506598 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8165	81.65%
Caco-2	-	0.8789	87.89%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5813	58.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8263	82.63%
OATP1B3 inhibitior	+	0.9055	90.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7026	70.26%
BSEP inhibitior	+	0.8998	89.98%
P-glycoprotein inhibitior	+	0.7485	74.85%
P-glycoprotein substrate	-	0.5737	57.37%
CYP3A4 substrate	+	0.7331	73.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.8014	80.14%
CYP2C9 inhibition	-	0.7532	75.32%
CYP2C19 inhibition	-	0.7218	72.18%
CYP2D6 inhibition	-	0.8699	86.99%
CYP1A2 inhibition	-	0.7442	74.42%
CYP2C8 inhibition	+	0.7079	70.79%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.5719	57.19%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9031	90.31%
Skin irritation	-	0.7513	75.13%
Skin corrosion	-	0.9060	90.60%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7383	73.83%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.8341	83.41%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9512	95.12%
Acute Oral Toxicity (c)	III	0.6098	60.98%
Estrogen receptor binding	+	0.8262	82.62%
Androgen receptor binding	+	0.7365	73.65%
Thyroid receptor binding	+	0.5340	53.40%
Glucocorticoid receptor binding	+	0.7680	76.80%
Aromatase binding	+	0.6021	60.21%
PPAR gamma	+	0.8172	81.72%
Honey bee toxicity	-	0.6477	64.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5505	55.05%
Fish aquatic toxicity	+	0.9873	98.73%

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	97.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.24%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	94.94%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.29%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.87%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.47%	96.77%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.29%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	89.93%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.59%	95.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.96%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.90%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.37%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.94%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.13%	95.83%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.46%	96.61%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.79%	86.92%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.39%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.39%	94.00%
CHEMBL5028	O14672	ADAM10	80.02%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.00%	97.14%

Plants that contains it

• Hedera caucasigena

Cross-Links

• PubChem: 162851193
• LOTUS: LTS0276212
• wikiData: Q105170272