Taiwaniaquinol A

Details

• Internal ID: 813b09ae-6ee1-4408-9bc3-b1d0a85c135b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (6R,6aS,10aS)-5-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-indeno[2,1-g][1,3]benzodioxole-6-carbaldehyde
• SMILES (Canonical): CC(C)C1=C(C2=C(C3=C1OCO3)C4(CCCC(C4C2C=O)(C)C)C)O
• SMILES (Isomeric): CC(C)C1=C(C2=C(C3=C1OCO3)[C@]4(CCCC([C@@H]4[C@H]2C=O)(C)C)C)O
• InChI: InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(9-22)19-20(3,4)7-6-8-21(19,5)15(14)18-17(13)24-10-25-18/h9,11-12,19,23H,6-8,10H2,1-5H3/t12-,19-,21+/m0/s1
• InChI Key: WZYATGGRHPWBCT-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): 55.80 Ų
• XlogP: 5.20

Synonyms

• CHEMBL1088069
• (6R,6aS,10aS)-5-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-indeno[2,1-g][1,3]benzodioxole-6-carbaldehyde

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.56%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.47%	97.25%
CHEMBL233	P35372	Mu opioid receptor	91.99%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	89.42%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	88.17%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.59%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.06%	89.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.53%	95.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.98%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.95%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.44%	97.09%
CHEMBL4072	P07858	Cathepsin B	84.16%	93.67%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.00%	95.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.33%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.29%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.07%	96.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.68%	90.08%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 15276284
• NPASS: NPC48105
• ChEMBL: CHEMBL1088069
• LOTUS: LTS0248050
• wikiData: Q105323632