8-Daucene-2,4,6-triol, O-(4-Hydroxybenzoyl), 2-Ac

Details

• Internal ID: 2e1875bf-b3b9-42c4-aa39-7efe81ef0909
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,3R,3aS,4S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
• SMILES (Canonical): CC1=CCC2(C(CC(C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)OC(=O)C)C
• SMILES (Isomeric): CC1=CC[C@]2([C@H](C[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)OC(=O)C)C
• InChI: InChI=1S/C24H32O6/c1-14(2)24(28)13-20(29-16(4)25)23(5)11-10-15(3)12-19(21(23)24)30-22(27)17-6-8-18(26)9-7-17/h6-10,14,19-21,26,28H,11-13H2,1-5H3/t19-,20-,21+,23-,24+/m0/s1
• InChI Key: CHQMIQBQLGDCJJ-AAGTZVQDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₆
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.21988874 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 4.10

Synonyms

• AKOS040740003
• NCGC00347654-02
• [(1S,3R,3aS,4S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate

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	96.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.20%	97.21%
CHEMBL2996	Q05655	Protein kinase C delta	91.00%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	89.01%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.68%	95.89%
CHEMBL4208	P20618	Proteasome component C5	87.48%	90.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	87.44%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.07%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.38%	98.75%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	86.15%	94.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.13%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.90%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.82%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.04%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.28%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.17%	97.09%

Plants that contains it

• Ferula communis

Cross-Links

• PubChem: 14396666
• LOTUS: LTS0066852
• wikiData: Q104959123