Neolinustatin

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	20871edb-dbfa-4990-9bd1-0f2ed5226e2c
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides
IUPAC Name	(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile
SMILES (Canonical)	CCC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
SMILES (Isomeric)	CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI	InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1
InChI Key	WOSYVGNDRYBQCQ-BARGLTKPSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₂₉NO₁₁
Molecular Weight	423.40 g/mol
Exact Mass	423.17406074 g/mol
Topological Polar Surface Area (TPSA)	202.00 Å²
XlogP	-3.30
Atomic LogP (AlogP)	-3.68
H-Bond Acceptor	12
H-Bond Donor	7
Rotatable Bonds	7

Synonyms

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72229-42-6

(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile

(2R)-2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylbutanenitrile

Butanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-, (R)-

AC1L3OZH

CHEBI:7506

DTXSID90992960

C17H29NO11

AKOS040734463

C17-H29-N-O11

There are more than 10 synonyms. If you wish to see them all click here.

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	-	0.9354	93.54%
Caco-2	-	0.8792	87.92%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5974	59.74%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9630	96.30%
P-glycoprotein inhibitior	-	0.8045	80.45%
P-glycoprotein substrate	-	0.9314	93.14%
CYP3A4 substrate	+	0.5597	55.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8325	83.25%
CYP3A4 inhibition	-	0.8576	85.76%
CYP2C9 inhibition	-	0.8460	84.60%
CYP2C19 inhibition	-	0.8329	83.29%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	-	0.8747	87.47%
CYP2C8 inhibition	-	0.7413	74.13%
CYP inhibitory promiscuity	-	0.7255	72.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6648	66.48%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9728	97.28%
Skin irritation	-	0.8616	86.16%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6752	67.52%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6821	68.21%
skin sensitisation	-	0.8972	89.72%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.4858	48.58%
Acute Oral Toxicity (c)	III	0.4838	48.38%
Estrogen receptor binding	+	0.6970	69.70%
Androgen receptor binding	-	0.6505	65.05%
Thyroid receptor binding	+	0.6465	64.65%
Glucocorticoid receptor binding	-	0.4818	48.18%
Aromatase binding	+	0.7844	78.44%
PPAR gamma	+	0.5286	52.86%
Honey bee toxicity	-	0.6549	65.49%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.8259	82.59%

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.16%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.19%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.87%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.36%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.53%	91.11%
CHEMBL1871	P10275	Androgen Receptor	89.42%	96.43%
CHEMBL2581	P07339	Cathepsin D	88.10%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	88.10%	97.79%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.08%	86.92%
CHEMBL1977	P11473	Vitamin D receptor	86.41%	99.43%
CHEMBL3401	O75469	Pregnane X receptor	85.74%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.31%	99.17%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.11%	100.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.79%	93.65%

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.