11-Deoxoglycyrrhetinic acid

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	8bd51fc4-4a94-439e-9d8b-531e5375c91d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILES (Canonical)	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
SMILES (Isomeric)	C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O
InChI	InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1
InChI Key	JZFSMVXQUWRSIW-BTJIZOSBSA-N
Popularity	9 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O₃
Molecular Weight	456.70 g/mol
Exact Mass	456.36034539 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	7.50

Synonyms

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564-16-9

11-Deoxo-18beta-glycyrrhetic acid

11-Deoxoglycyrrhetic acid

CHEMBL487933

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

3alpha-hydroxyolean-12-en-30-oic acid

(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Anaphalisoleanenoic acid

11-Desoxoglycyrrhetinsaure

11-Deoxyglycyrrhetinic acid

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
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	10530 nM	IC50	PMID: 26900660
CHEMBL3180	O00748	Carboxylesterase 2	6950 nM	IC50	PMID: 26900660

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.29%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.48%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.89%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.65%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.26%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.66%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.15%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.50%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.31%	96.77%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.92%	94.78%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.63%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	81.39%	91.19%
CHEMBL2581	P07339	Cathepsin D	81.02%	98.95%

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.