6-[[8a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	e82551a3-4c14-493a-a363-eda3b1eee3a0
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	6-[[8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)C(=O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
SMILES (Isomeric)	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)C(=O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
InChI	InChI=1S/C54H86O23/c1-22-30(56)32(58)37(63)45(71-22)75-41-25(20-55)72-44(40(66)36(41)62)70-21-26-31(57)33(59)38(64)46(73-26)77-48(69)54-17-15-49(2,3)19-24(54)23-9-10-28-51(6)13-12-29(74-47-39(65)34(60)35(61)42(76-47)43(67)68)50(4,5)27(51)11-14-53(28,8)52(23,7)16-18-54/h9,22,24-42,44-47,55-66H,10-21H2,1-8H3,(H,67,68)
InChI Key	RJWVNQDEFVAPCR-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₄H₈₆O₂₃
Molecular Weight	1103.20 g/mol
Exact Mass	1102.55598899 g/mol
Topological Polar Surface Area (TPSA)	371.00 Å²
XlogP	0.50
Atomic LogP (AlogP)	-0.92
H-Bond Acceptor	22
H-Bond Donor	13
Rotatable Bonds	11

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7181	71.81%
Caco-2	-	0.8784	87.84%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8914	89.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8131	81.31%
OATP1B3 inhibitior	-	0.5187	51.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5974	59.74%
BSEP inhibitior	+	0.9027	90.27%
P-glycoprotein inhibitior	+	0.7456	74.56%
P-glycoprotein substrate	-	0.6780	67.80%
CYP3A4 substrate	+	0.7241	72.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.9061	90.61%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.9130	91.30%
CYP2D6 inhibition	-	0.9498	94.98%
CYP1A2 inhibition	-	0.8749	87.49%
CYP2C8 inhibition	+	0.7661	76.61%
CYP inhibitory promiscuity	-	0.9549	95.49%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6115	61.15%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9004	90.04%
Skin irritation	-	0.6295	62.95%
Skin corrosion	-	0.9453	94.53%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7536	75.36%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.9072	90.72%
skin sensitisation	-	0.9028	90.28%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.9601	96.01%
Acute Oral Toxicity (c)	III	0.7689	76.89%
Estrogen receptor binding	+	0.8063	80.63%
Androgen receptor binding	+	0.7339	73.39%
Thyroid receptor binding	+	0.5611	56.11%
Glucocorticoid receptor binding	+	0.7682	76.82%
Aromatase binding	+	0.6681	66.81%
PPAR gamma	+	0.8316	83.16%
Honey bee toxicity	-	0.6521	65.21%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9722	97.22%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.97%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.98%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.75%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.47%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.86%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.62%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.29%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.20%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.77%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.21%	93.00%
CHEMBL5028	O14672	ADAM10	80.95%	97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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