Glucoevatromonoside

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	893e8eb9-4870-4051-8c87-162b03709797
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name	3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical)	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric)	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI	InChI=1S/C35H54O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3/t17-,19-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1
InChI Key	BKLVUVLBSZAKIF-DQEYRRRMSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₅₄O₁₂
Molecular Weight	666.80 g/mol
Exact Mass	666.36152715 g/mol
Topological Polar Surface Area (TPSA)	185.00 Å²
XlogP	0.90
Atomic LogP (AlogP)	1.31
H-Bond Acceptor	12
H-Bond Donor	6
Rotatable Bonds	6

Synonyms

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3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

6022-97-5

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	+	0.8285	82.85%
Caco-2	-	0.8812	88.12%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8184	81.84%
OATP2B1 inhibitior	-	0.6080	60.80%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.6724	67.24%
P-glycoprotein substrate	+	0.8116	81.16%
CYP3A4 substrate	+	0.6980	69.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9010	90.10%
CYP3A4 inhibition	-	0.9194	91.94%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9284	92.84%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	-	0.9197	91.97%
CYP2C8 inhibition	-	0.7851	78.51%
CYP inhibitory promiscuity	-	0.9237	92.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5893	58.93%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9307	93.07%
Skin irritation	-	0.5142	51.42%
Skin corrosion	-	0.9440	94.40%
Ames mutagenesis	-	0.5524	55.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7976	79.76%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.9231	92.31%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8598	85.98%
Acute Oral Toxicity (c)	I	0.8499	84.99%
Estrogen receptor binding	+	0.7651	76.51%
Androgen receptor binding	+	0.8374	83.74%
Thyroid receptor binding	-	0.7141	71.41%
Glucocorticoid receptor binding	+	0.5901	59.01%
Aromatase binding	+	0.6922	69.22%
PPAR gamma	+	0.6475	64.75%
Honey bee toxicity	-	0.6349	63.49%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9475	94.75%

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	98.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.17%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.58%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.32%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.04%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.71%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.93%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.09%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.47%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.24%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.97%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.81%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.72%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.59%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.72%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	82.66%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.77%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.76%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.50%	95.93%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.39%	81.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.81%	96.00%
CHEMBL1871	P10275	Androgen Receptor	80.04%	96.43%

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.