taepeenin D

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	673a514c-5505-4989-b68d-61f591d1263c
Taxonomy	Benzenoids > Phenanthrenes and derivatives
IUPAC Name	methyl (4R,4aR,5R,11bS)-5-acetyloxy-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
SMILES (Canonical)	CC1=C2CC(C3C(C2=CC4=C1C=CO4)(CCCC3(C)C(=O)OC)C)OC(=O)C
SMILES (Isomeric)	CC1=C2C[C@H]([C@@H]3[C@@](C2=CC4=C1C=CO4)(CCC[C@@]3(C)C(=O)OC)C)OC(=O)C
InChI	InChI=1S/C23H28O5/c1-13-15-7-10-27-18(15)12-17-16(13)11-19(28-14(2)24)20-22(17,3)8-6-9-23(20,4)21(25)26-5/h7,10,12,19-20H,6,8-9,11H2,1-5H3/t19-,20-,22-,23-/m1/s1
InChI Key	KUDGKETXNRKTHI-OHUMZHCVSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₃H₂₈O₅
Molecular Weight	384.50 g/mol
Exact Mass	384.19367399 g/mol
Topological Polar Surface Area (TPSA)	65.70 Å²
XlogP	5.00

Synonyms

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CHEMBL1096147

methyl (4R,4aR,5R,11bS)-5-acetyloxy-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate

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	98.58%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.65%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	95.83%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.40%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.02%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL240	Q12809	HERG	86.94%	89.76%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.71%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.44%	91.07%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.57%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.98%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.95%	94.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.24%	96.39%
CHEMBL340	P08684	Cytochrome P450 3A4	81.79%	91.19%
CHEMBL5028	O14672	ADAM10	81.61%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.16%	96.00%

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.

Thalictrum speciosissimum