19-Acetylgnaphalin

Details

• Internal ID: 2c4029ea-8d69-4e6e-b666-93825c23d652
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• SMILES (Canonical): CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCCC25CO5)COC(=O)C
• SMILES (Isomeric): C[C@@H]1CC(=O)C2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)COC(=O)C
• InChI: InChI=1S/C22H26O7/c1-13-8-18(24)22(12-27-14(2)23)17(4-3-6-20(22)11-28-20)21(13)9-16(29-19(21)25)15-5-7-26-10-15/h5,7,10,13,16-17H,3-4,6,8-9,11-12H2,1-2H3/t13-,16+,17-,20+,21-,22?/m1/s1
• InChI Key: IWEPQKLANYKTAS-SOXFRIESSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₇
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.16785316 g/mol
• Topological Polar Surface Area (TPSA): 95.30 Ų
• XlogP: 1.40

Synonyms

• NSC319945
• GNAPHALIN, 19-ACETYL
• NSC-319945

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.55%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.12%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.03%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.86%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.61%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.29%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.85%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.69%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.54%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.60%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.47%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.31%	82.69%
CHEMBL2581	P07339	Cathepsin D	84.07%	98.95%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.26%	96.39%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.00%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.59%	92.62%

Plants that contains it

• Angostura trifoliata
• Teucrium betonicum
• Teucrium buxifolium
• Teucrium carolipaui
• Teucrium carthaginense
• Teucrium corymbosum
• Teucrium creticum
• Teucrium gnaphalodes
• Teucrium lamiifolium
• Teucrium massiliense
• Teucrium montanum
• Teucrium oxylepis
• Teucrium polium

Cross-Links

• PubChem: 330709
• LOTUS: LTS0099619
• wikiData: Q105160788