Lobetyolinin

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	a7aef312-3353-41ec-935a-5625e9b5bb69
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name	2-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
SMILES (Isomeric)	C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
InChI	InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+
InChI Key	GDLSOFWVVAOUJI-FWTOVJONSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₆H₃₈O₁₃
Molecular Weight	558.60 g/mol
Exact Mass	558.23124126 g/mol
Topological Polar Surface Area (TPSA)	219.00 Å²
XlogP	-2.70
Atomic LogP (AlogP)	-3.73
H-Bond Acceptor	13
H-Bond Donor	9
Rotatable Bonds	11

Synonyms

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NSC654102

142451-48-7

2-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

DTXSID00420067

NSC-654102

E80188

2-Hydroxy-1-(5-hydroxy-1-pentenyl)-7-nonene-3,5-diynyl 6-O-hexopyranosylhexopyranoside

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(E)-2-hydroxy-1-[(E)-5-hydroxypent-1-enyl]non-7-en-3,5-diynoxy]tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol

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	-	0.9387	93.87%
Caco-2	-	0.8830	88.30%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7594	75.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8256	82.56%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7783	77.83%
P-glycoprotein inhibitior	-	0.5103	51.03%
P-glycoprotein substrate	-	0.6569	65.69%
CYP3A4 substrate	+	0.6419	64.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8399	83.99%
CYP3A4 inhibition	-	0.9161	91.61%
CYP2C9 inhibition	-	0.9340	93.40%
CYP2C19 inhibition	-	0.9158	91.58%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.9247	92.47%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8872	88.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6408	64.08%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9382	93.82%
Skin irritation	-	0.8259	82.59%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8418	84.18%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.7947	79.47%
skin sensitisation	-	0.9056	90.56%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5576	55.76%
Estrogen receptor binding	+	0.7301	73.01%
Androgen receptor binding	-	0.6157	61.57%
Thyroid receptor binding	-	0.5259	52.59%
Glucocorticoid receptor binding	-	0.5110	51.10%
Aromatase binding	+	0.6814	68.14%
PPAR gamma	+	0.6314	63.14%
Honey bee toxicity	-	0.7049	70.49%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8855	88.55%
Fish aquatic toxicity	-	0.8238	82.38%

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	96.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.43%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.49%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.11%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.92%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.27%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.23%	96.47%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.00%	92.32%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.80%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.05%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.34%	98.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.05%	96.38%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.92%	97.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.66%	95.58%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.16%	89.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.41%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.17%	95.89%
CHEMBL2885	P07451	Carbonic anhydrase III	81.60%	87.45%

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.

Campanula glomerata

Codonopsis clematidea

Platycodon grandiflorus