shizukaol B

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	6af0734c-a1f0-49f2-bce4-141f4acc6e6e
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate
SMILES (Canonical)	CC1=CCOC(=O)CCC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7C8=C(C6)C9CC9C8(C(C(=O)C7=C(C)C(=O)OC)O)C)OC2=O)C
SMILES (Isomeric)	C/C/1=C\COC(=O)CCC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3([C@@H]\7C8=C(C6)[C@H]9C[C@H]9[C@@]8([C@H](C(=O)/C7=C(/C)\C(=O)OC)O)C)OC2=O)C
InChI	InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1
InChI Key	NCEFZVURTXZBJM-CLPLISGISA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₀H₄₄O₁₃
Molecular Weight	732.80 g/mol
Exact Mass	732.27819145 g/mol
Topological Polar Surface Area (TPSA)	189.00 Å²
XlogP	0.70

Synonyms

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CHEBI:69783

methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate

142279-40-1

(-)-Shizukaol B

methyl (2Z)-2-(dihydroxy-trimethyl-pentaoxo-[?]ylidene)propanoate

CHEMBL1813267

DTXSID701316928

Q27138125

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.32%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.96%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.36%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.26%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.18%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.56%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	88.86%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.39%	89.00%
CHEMBL5028	O14672	ADAM10	88.08%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.53%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.80%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.78%	82.69%
CHEMBL3401	O75469	Pregnane X receptor	83.73%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.45%	93.03%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.09%	97.53%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.03%	97.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.32%	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.

Actinidia chinensis var. deliciosa