Agigenin

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	b4dc3526-3b35-4eb6-887c-4f7fbb472ff2
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
SMILES (Canonical)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)O)O)C)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@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)O)C)C)OC1
InChI	InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1
InChI Key	FYRLHXNMINIDCB-LEGLVIAUSA-N
Popularity	13 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₄₄O₅
Molecular Weight	448.60 g/mol
Exact Mass	448.31887450 g/mol
Topological Polar Surface Area (TPSA)	79.20 Å²
XlogP	4.20

Synonyms

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55332-76-8

N5BOT0UHWR

Spirostan-2,3,6-triol, (2alpha,3beta,5alpha,6beta,25R)-

CHEBI:72849

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

UNII-N5BOT0UHWR

AGIGENIN [USP-RS]

CHEMBL468875

DTXSID901272136

LMST01080015

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 (%)
No predicted properties yet!

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	96.72%	96.09%
CHEMBL204	P00734	Thrombin	93.63%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.32%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.90%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.57%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.33%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.65%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.62%	91.11%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.18%	97.31%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.78%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	86.83%	98.10%
CHEMBL221	P23219	Cyclooxygenase-1	86.49%	90.17%
CHEMBL1914	P06276	Butyrylcholinesterase	86.41%	95.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.76%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.60%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.32%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.79%	95.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.58%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.36%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.64%	96.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.98%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.61%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	81.48%	95.38%
CHEMBL340	P08684	Cytochrome P450 3A4	81.39%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	81.00%	95.93%
CHEMBL206	P03372	Estrogen receptor alpha	80.76%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.71%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.38%	96.77%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.05%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.04%	95.89%

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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Nothoscordum bivalve var. bivalve