Tricoccin S3

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	1be09e99-f122-432d-bb81-3d00faddead2
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name	7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
SMILES (Canonical)	CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
SMILES (Isomeric)	CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
InChI	InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3
InChI Key	MAYJEFRPIKEYBL-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₆H₃₀O₇
Molecular Weight	454.50 g/mol
Exact Mass	454.19915329 g/mol
Topological Polar Surface Area (TPSA)	95.30 Å²
XlogP	3.20

Synonyms

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NSC611284

3-furyl(pentamethyl)[?]trione

MAYJEFRPIKEYBL-UHFFFAOYSA-N

(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4.0^{2,8.0^{12,18]icos-13-ene-5,15,20-trione

1-(3-Furyl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxireno[2',3':4,4a]isochromeno[6,5-g][2]benzoxepine-3,5,9(3aH,4bH,6H)-trione

1-(3-Furyl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxireno[2',3':4,4a]isochromeno[6,5-g][2]benzoxepine-3,5,9(3ah,4bh,6H)-trione #

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	95.47%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	91.70%	92.97%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.25%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.15%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.95%	94.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.70%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.34%	99.23%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.20%	91.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.94%	100.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.71%	88.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.62%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.52%	94.45%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.87%	96.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.74%	91.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.82%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.00%	96.39%

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.

Harrisonia abyssinica

Harrisonia perforata

Phellodendron amurense