delta-Amyrin acetate

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	dd6bc14f-d19b-482c-b574-d50bbc5af21f
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	[(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate
SMILES (Canonical)	CC(=O)OC1CCC2(C3CCC4=C5CC(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)(C)C)C
SMILES (Isomeric)	CC(=O)O[C@H]1CC[C@@]2([C@H]3CCC4=C5CC(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)(C)C)C
InChI	InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h24-26H,10-20H2,1-9H3/t24-,25+,26-,29+,30-,31+,32+/m0/s1
InChI Key	HPCVECTWKNBXCO-LNFVHJCCSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₂H₅₂O₂
Molecular Weight	468.80 g/mol
Exact Mass	468.396730897 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	9.40

Synonyms

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51361-60-5

-Amyrin acetate

AKOS040761601

(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-yl acetate

Olean-13(18)-en-3-ol, acetate, (3)-

[(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate

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	96.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.55%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.70%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.50%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.40%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.40%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.93%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.54%	97.09%
CHEMBL5028	O14672	ADAM10	81.16%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.81%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.55%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.29%	95.89%

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.