(2S,3R,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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	18e5c446-5597-40a8-ab11-502618d1d32a
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	(2S,3R,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O
InChI	InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+/m0/s1
InChI Key	AGBCLJAHARWNLA-DKXTZBOQSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₂H₇₂O₁₃
Molecular Weight	785.00 g/mol
Exact Mass	784.49729235 g/mol
Topological Polar Surface Area (TPSA)	219.00 Å²
XlogP	3.20
Atomic LogP (AlogP)	2.15
H-Bond Acceptor	13
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	+	0.7734	77.34%
Caco-2	-	0.8728	87.28%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7358	73.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8307	83.07%
OATP1B3 inhibitior	+	0.8280	82.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5680	56.80%
P-glycoprotein inhibitior	+	0.8039	80.39%
P-glycoprotein substrate	-	0.6319	63.19%
CYP3A4 substrate	+	0.7321	73.21%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.9174	91.74%
CYP2C9 inhibition	-	0.8394	83.94%
CYP2C19 inhibition	-	0.9148	91.48%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.8896	88.96%
CYP2C8 inhibition	+	0.6701	67.01%
CYP inhibitory promiscuity	-	0.9159	91.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6603	66.03%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9103	91.03%
Skin irritation	-	0.5364	53.64%
Skin corrosion	-	0.9481	94.81%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7908	79.08%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7568	75.68%
skin sensitisation	-	0.9023	90.23%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8380	83.80%
Acute Oral Toxicity (c)	I	0.5477	54.77%
Estrogen receptor binding	+	0.6616	66.16%
Androgen receptor binding	+	0.7275	72.75%
Thyroid receptor binding	-	0.5833	58.33%
Glucocorticoid receptor binding	+	0.6481	64.81%
Aromatase binding	+	0.6899	68.99%
PPAR gamma	+	0.7218	72.18%
Honey bee toxicity	-	0.5393	53.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9339	93.39%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1287622	Q9Y468	Lethal(3)malignant brain tumor-like protein 1	100 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.88%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.84%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.29%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.24%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	94.12%	95.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.11%	97.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.49%	95.58%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.13%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.82%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.18%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	89.92%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.53%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.00%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	87.86%	99.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.37%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	86.62%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.35%	96.61%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.82%	97.33%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.80%	100.00%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	82.96%	92.86%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.15%	96.90%
CHEMBL2581	P07339	Cathepsin D	82.00%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.70%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.24%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.22%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.69%	100.00%

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.