Methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

Details

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	4884f282-9e74-4fb4-979e-9f2177529287
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI	InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-34(56)31(53)29(51)24(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-35(57)32(54)36(37(65-41)38(58)60-8)64-39-33(55)30(52)25(21-50)61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3
InChI Key	WJHDDPVZYYTSCO-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₈H₇₆O₁₈
Molecular Weight	941.10 g/mol
Exact Mass	940.50316557 g/mol
Topological Polar Surface Area (TPSA)	281.00 Å²
XlogP	3.10
Atomic LogP (AlogP)	0.96
H-Bond Acceptor	18
H-Bond Donor	9
Rotatable Bonds	9

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	+	0.8036	80.36%
Caco-2	-	0.8824	88.24%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8743	87.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7357	73.57%
OATP1B3 inhibitior	+	0.8514	85.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8413	84.13%
P-glycoprotein inhibitior	+	0.7576	75.76%
P-glycoprotein substrate	-	0.8111	81.11%
CYP3A4 substrate	+	0.7277	72.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.8952	89.52%
CYP2C9 inhibition	-	0.8464	84.64%
CYP2C19 inhibition	-	0.8975	89.75%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.8952	89.52%
CYP2C8 inhibition	+	0.7061	70.61%
CYP inhibitory promiscuity	-	0.9266	92.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4843	48.43%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.6018	60.18%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7178	71.78%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.9572	95.72%
skin sensitisation	-	0.9041	90.41%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7305	73.05%
Acute Oral Toxicity (c)	III	0.6253	62.53%
Estrogen receptor binding	+	0.7816	78.16%
Androgen receptor binding	+	0.7432	74.32%
Thyroid receptor binding	-	0.5255	52.55%
Glucocorticoid receptor binding	+	0.7842	78.42%
Aromatase binding	+	0.6476	64.76%
PPAR gamma	+	0.8023	80.23%
Honey bee toxicity	-	0.6542	65.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9617	96.17%

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	98.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.73%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.73%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.07%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.36%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.00%	94.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.97%	95.17%
CHEMBL2581	P07339	Cathepsin D	86.33%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.07%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.76%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.11%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.86%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.51%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.89%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.32%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	80.83%	90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.