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

Details

• Internal ID: 33d8ff0a-c4ee-4ad0-babf-112255e4bbda
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OS(=O)(=O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)OS(=O)(=O)O
• InChI: InChI=1S/C42H68O17S/c1-37(2)13-15-42(36(51)58-35-33(50)31(48)29(46)24(57-35)19-55-34-32(49)30(47)28(45)23(18-43)56-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(59-60(52,53)54)39(4,20-44)25(38)9-12-41(26,40)6/h7,22-35,43-50H,8-20H2,1-6H3,(H,52,53,54)/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1
• InChI Key: DZVSPONQDHAPDF-RTQWZQBFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₇S
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.41772187 g/mol
• Topological Polar Surface Area (TPSA): 288.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 16
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7983	79.83%
Caco-2	-	0.8786	87.86%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5949	59.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	+	0.9045	90.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6526	65.26%
BSEP inhibitior	+	0.7308	73.08%
P-glycoprotein inhibitior	+	0.7514	75.14%
P-glycoprotein substrate	-	0.6528	65.28%
CYP3A4 substrate	+	0.7171	71.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.8772	87.72%
CYP2C9 inhibition	-	0.7536	75.36%
CYP2C19 inhibition	-	0.7222	72.22%
CYP2D6 inhibition	-	0.8709	87.09%
CYP1A2 inhibition	-	0.7409	74.09%
CYP2C8 inhibition	+	0.6657	66.57%
CYP inhibitory promiscuity	-	0.9060	90.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.5720	57.20%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.9071	90.71%
Skin irritation	-	0.7578	75.78%
Skin corrosion	-	0.9090	90.90%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6730	67.30%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8374	83.74%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7470	74.70%
Acute Oral Toxicity (c)	III	0.6079	60.79%
Estrogen receptor binding	+	0.7855	78.55%
Androgen receptor binding	+	0.7400	74.00%
Thyroid receptor binding	-	0.5755	57.55%
Glucocorticoid receptor binding	+	0.7215	72.15%
Aromatase binding	+	0.6116	61.16%
PPAR gamma	+	0.7716	77.16%
Honey bee toxicity	-	0.7272	72.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	+	0.9912	99.12%

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	95.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.43%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.19%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.77%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.53%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	89.18%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.83%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.48%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.88%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.80%	95.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.76%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.54%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.48%	95.83%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.77%	86.92%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.77%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	82.59%	95.93%
CHEMBL4302	P08183	P-glycoprotein 1	82.45%	92.98%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.39%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.98%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.33%	92.94%

Plants that contains it

• Meryta denhamii

Cross-Links

• PubChem: 24897390
• NPASS: NPC269532
• LOTUS: LTS0248318
• wikiData: Q104992049