Taiwaniaquinone

Details

• Internal ID: bf23f411-6eff-43c6-bf75-11e0f68dc28b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde
• SMILES (Canonical): CC(C)C1=C(C(=O)C2=C(C1=O)C(C3C2(CCCC3(C)C)C)C=O)OC
• SMILES (Isomeric): CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)C=O)OC
• InChI: InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-12,19H,7-9H2,1-6H3/t12-,19-,21+/m0/s1
• InChI Key: VTLCOGFYOXOPRS-VTOVKPRRSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.19875937 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 4.00

Synonyms

• TaiwaniaquinoneF
• CHEMBL1088627

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.54%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.69%	97.25%
CHEMBL284	P27487	Dipeptidyl peptidase IV	94.25%	95.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.50%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.24%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	90.91%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.65%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.20%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.13%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.08%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.22%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.86%	95.89%
CHEMBL4072	P07858	Cathepsin B	81.73%	93.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.34%	91.07%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.80%	96.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.03%	92.88%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 11290884
• NPASS: NPC8091
• ChEMBL: CHEMBL1088627
• LOTUS: LTS0069423
• wikiData: Q105292822