Taiwaniaquinol C

Details

• Internal ID: fe182d9c-8ffe-427c-9e10-b565c846f62a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4aS,9S,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde
• SMILES (Canonical): CC(C)C1=C(C2=C(C(=C1OC)O)C3(CCCC(C3C2C=O)(C)C)C)O
• SMILES (Isomeric): CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([C@@H]3[C@@H]2C=O)(C)C)C)O
• InChI: InChI=1S/C21H30O4/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/h10-12,19,23-24H,7-9H2,1-6H3/t12-,19+,21-/m1/s1
• InChI Key: IHSCVTPHQHBWMZ-ZPDQPEGFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.00

Synonyms

• RefChem:187160
• (4aS,9S,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde
• 696646-73-8
• CHEMBL1088041
• SCHEMBL31237206

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	97.85%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.57%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.34%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	91.29%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.38%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.36%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.81%	91.19%
CHEMBL2581	P07339	Cathepsin D	86.34%	98.95%
CHEMBL4072	P07858	Cathepsin B	85.54%	93.67%
CHEMBL233	P35372	Mu opioid receptor	85.09%	97.93%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.51%	93.99%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.78%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.23%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.74%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.60%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	82.04%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.00%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.96%	99.15%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.92%	91.07%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 46880977
• NPASS: NPC50269
• ChEMBL: CHEMBL1088041
• LOTUS: LTS0175688
• wikiData: Q105113236