Demissine

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	60c6949e-675b-404b-92c5-e96bd8a10ba4
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C
SMILES (Isomeric)	C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C
InChI	InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1
InChI Key	KWRYHKRVKRBBBU-RDQTZTQHSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₀H₈₃NO₂₀
Molecular Weight	1018.20 g/mol
Exact Mass	1017.55084404 g/mol
Topological Polar Surface Area (TPSA)	320.00 Å²
XlogP	0.00
Atomic LogP (AlogP)	-2.33
H-Bond Acceptor	21
H-Bond Donor	12
Rotatable Bonds	11

Synonyms

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C10803

CHEBI:4399

6077-69-6

Q3043488

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	-	0.5534	55.34%
Caco-2	-	0.8762	87.62%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Lysosomes	0.6628	66.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8659	86.59%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7991	79.91%
P-glycoprotein inhibitior	+	0.7291	72.91%
P-glycoprotein substrate	+	0.5587	55.87%
CYP3A4 substrate	+	0.7527	75.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7424	74.24%
CYP3A4 inhibition	-	0.9414	94.14%
CYP2C9 inhibition	-	0.9342	93.42%
CYP2C19 inhibition	-	0.9126	91.26%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.9566	95.66%
CYP2C8 inhibition	+	0.6014	60.14%
CYP inhibitory promiscuity	-	0.9586	95.86%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5459	54.59%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9073	90.73%
Skin irritation	-	0.7519	75.19%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	-	0.7778	77.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8171	81.71%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.8879	88.79%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8580	85.80%
Acute Oral Toxicity (c)	III	0.4490	44.90%
Estrogen receptor binding	+	0.8471	84.71%
Androgen receptor binding	+	0.7119	71.19%
Thyroid receptor binding	-	0.5569	55.69%
Glucocorticoid receptor binding	-	0.5138	51.38%
Aromatase binding	+	0.6535	65.35%
PPAR gamma	+	0.7431	74.31%
Honey bee toxicity	-	0.5765	57.65%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.5446	54.46%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.43%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.57%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	95.01%	89.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.81%	96.77%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.23%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	91.99%	95.93%
CHEMBL233	P35372	Mu opioid receptor	91.87%	97.93%
CHEMBL204	P00734	Thrombin	91.62%	96.01%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.14%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.61%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.22%	86.33%
CHEMBL206	P03372	Estrogen receptor alpha	88.17%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.16%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.65%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	87.14%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.14%	95.58%
CHEMBL5255	O00206	Toll-like receptor 4	86.52%	92.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.36%	97.86%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.26%	98.46%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.70%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.79%	96.90%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.21%	97.29%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.17%	96.21%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.00%	80.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.99%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.66%	98.05%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.64%	96.67%
CHEMBL4581	P52732	Kinesin-like protein 1	81.56%	93.18%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.51%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.30%	95.83%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	81.23%	91.83%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.11%	95.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.09%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.71%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.50%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.22%	91.24%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%

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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