Alliogenin

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	2c2aa1fd-8936-4065-9f43-803096deee88
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol
SMILES (Canonical)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)O)O)C)O)O)C)C)OC1
SMILES (Isomeric)	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C[C@H]([C@@H](C6)O)O)C)O)O)C)C)OC1
InChI	InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26+,27-/m1/s1
InChI Key	JASYOPOIUHUBJK-XLYQSDPOSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₄₄O₆
Molecular Weight	464.60 g/mol
Exact Mass	464.31378912 g/mol
Topological Polar Surface Area (TPSA)	99.40 Å²
XlogP	3.10
Atomic LogP (AlogP)	2.85
H-Bond Acceptor	6
H-Bond Donor	4
Rotatable Bonds	0

Synonyms

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(25R)-spirostan-2alpha,3beta,5alpha,6beta-tetrol

CHEBI:185828

LMST01080013

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol

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	+	0.7027	70.27%
Caco-2	-	0.7185	71.85%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6312	63.12%
OATP2B1 inhibitior	-	0.7151	71.51%
OATP1B1 inhibitior	+	0.9219	92.19%
OATP1B3 inhibitior	+	0.9057	90.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5966	59.66%
P-glycoprotein inhibitior	-	0.6821	68.21%
P-glycoprotein substrate	-	0.6115	61.15%
CYP3A4 substrate	+	0.7276	72.76%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.7790	77.90%
CYP3A4 inhibition	-	0.9564	95.64%
CYP2C9 inhibition	-	0.9386	93.86%
CYP2C19 inhibition	-	0.9340	93.40%
CYP2D6 inhibition	-	0.9592	95.92%
CYP1A2 inhibition	-	0.8913	89.13%
CYP2C8 inhibition	+	0.5613	56.13%
CYP inhibitory promiscuity	-	0.9821	98.21%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9372	93.72%
Skin irritation	-	0.5861	58.61%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7073	70.73%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7325	73.25%
skin sensitisation	-	0.9202	92.02%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6457	64.57%
Acute Oral Toxicity (c)	I	0.5423	54.23%
Estrogen receptor binding	+	0.6461	64.61%
Androgen receptor binding	+	0.7175	71.75%
Thyroid receptor binding	+	0.5830	58.30%
Glucocorticoid receptor binding	+	0.6983	69.83%
Aromatase binding	+	0.7574	75.74%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.5733	57.33%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8485	84.85%

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	95.61%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.50%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.36%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.18%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.17%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.39%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.57%	85.14%
CHEMBL204	P00734	Thrombin	91.52%	96.01%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.22%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	89.16%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.94%	82.69%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.93%	97.31%
CHEMBL1914	P06276	Butyrylcholinesterase	88.56%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.32%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.11%	92.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.77%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.28%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	84.08%	95.93%
CHEMBL259	P32245	Melanocortin receptor 4	84.03%	95.38%
CHEMBL1871	P10275	Androgen Receptor	83.73%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL206	P03372	Estrogen receptor alpha	82.45%	97.64%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.38%	87.16%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.30%	97.86%
CHEMBL237	P41145	Kappa opioid receptor	81.64%	98.10%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.55%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.69%	95.89%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.60%	99.17%

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.