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]-3,4,5-trihydroxyoxane-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	a452cf19-4d5b-430b-a8ae-9bfef6b6091f
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]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)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)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
InChI	InChI=1S/C43H68O14/c1-38(2)15-17-43(37(52)57-35-31(49)28(46)27(45)23(20-44)54-35)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-32(50)29(47)30(48)33(56-36)34(51)53-8/h9,22-33,35-36,44-50H,10-20H2,1-8H3
InChI Key	XPORLJWHBRUXGD-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₃H₆₈O₁₄
Molecular Weight	809.00 g/mol
Exact Mass	808.46090684 g/mol
Topological Polar Surface Area (TPSA)	222.00 Å²
XlogP	4.70
Atomic LogP (AlogP)	2.50
H-Bond Acceptor	14
H-Bond Donor	7
Rotatable Bonds	6

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	+	0.7879	78.79%
Caco-2	-	0.8776	87.76%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8732	87.32%
OATP2B1 inhibitior	-	0.8764	87.64%
OATP1B1 inhibitior	+	0.7282	72.82%
OATP1B3 inhibitior	-	0.3464	34.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.7196	71.96%
P-glycoprotein inhibitior	+	0.7716	77.16%
P-glycoprotein substrate	-	0.8196	81.96%
CYP3A4 substrate	+	0.7236	72.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.8521	85.21%
CYP2C9 inhibition	-	0.8450	84.50%
CYP2C19 inhibition	-	0.9017	90.17%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	-	0.8595	85.95%
CYP2C8 inhibition	+	0.6968	69.68%
CYP inhibitory promiscuity	-	0.9458	94.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6212	62.12%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9090	90.90%
Skin irritation	-	0.6201	62.01%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6695	66.95%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.9572	95.72%
skin sensitisation	-	0.9022	90.22%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7955	79.55%
Acute Oral Toxicity (c)	III	0.7153	71.53%
Estrogen receptor binding	+	0.7346	73.46%
Androgen receptor binding	+	0.7272	72.72%
Thyroid receptor binding	-	0.5915	59.15%
Glucocorticoid receptor binding	+	0.7408	74.08%
Aromatase binding	+	0.6383	63.83%
PPAR gamma	+	0.7604	76.04%
Honey bee toxicity	-	0.6824	68.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9583	95.83%

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	98.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.77%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.82%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.74%	95.17%
CHEMBL2581	P07339	Cathepsin D	86.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.55%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.86%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.84%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.85%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	83.73%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.24%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.15%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.82%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.16%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	80.03%	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.

Achyranthes bidentata