Pterisolic acid F

Details

• Internal ID: 381c2e74-855e-452d-9c31-926ec23b4dd9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,4S,5R,9R,10R,13R,14S)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES (Canonical): CC1(CCCC2(C1CCC34C2(CCC(C3)C(C4=O)(CO)O)O)C)C(=O)O
• SMILES (Isomeric): C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2(CC[C@H](C3)[C@@](C4=O)(CO)O)O)C)C(=O)O
• InChI: InChI=1S/C20H30O6/c1-16(15(23)24)6-3-7-17(2)13(16)5-8-18-10-12(4-9-20(17,18)26)19(25,11-21)14(18)22/h12-13,21,25-26H,3-11H2,1-2H3,(H,23,24)/t12-,13-,16-,17-,18+,19-,20-/m1/s1
• InChI Key: DEXISWHCLDQHNE-XPDSNTSVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₆
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.20423867 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 1.50

Synonyms

• 1401419-90-6
• (1R,4S,5R,9R,10R,13R,14S)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• HY-N1562
• AKOS032961919
• FS-9495
• CS-0017111
• Kauran-18-oic acid, 9,16,17-trihydroxy-15-oxo-, (4alpha,16alpha)-

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.42%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.16%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.79%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.76%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.75%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.73%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.71%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.27%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.45%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.14%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.06%	95.89%

Plants that contains it

• Pteris semipinnata

Cross-Links

• PubChem: 53238562
• LOTUS: LTS0255187
• wikiData: Q104977655