Argutin A

Details

• Internal ID: 23be5861-0c8d-4418-abe8-76e74cbede13
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate
• SMILES (Canonical): CCCCCC=CC=CC(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CC=C(C)C=C
• SMILES (Isomeric): CCCCC/C=C/C=C\C(=O)O[C@@H]1C[C@H]2[C@]([C@@H](C[C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C/C=C(\C)/C=C
• InChI: InChI=1S/C34H48O8/c1-8-10-11-12-13-14-15-16-30(38)41-26-20-27-31(39-24(5)35)42-32(40-25(6)36)34(27)28(21-26)33(7,18-17-22(3)9-2)23(4)19-29(34)37/h9,13-17,20,23,26,28-29,31-32,37H,2,8,10-12,18-19,21H2,1,3-7H3/b14-13+,16-15-,22-17+/t23-,26+,28+,29+,31+,32-,33-,34-/m1/s1
• InChI Key: STQXAQGQWCMXAF-MXHFUZJLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈O₈
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.33491849 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 7.20

Synonyms

• CHEBI:70232
• Q27138571

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.09%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.82%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.82%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.65%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.87%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.67%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	86.70%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.60%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.33%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.51%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.41%	92.94%
CHEMBL2996	Q05655	Protein kinase C delta	82.61%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	80.89%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.06%	97.21%

Plants that contains it

• Incarvillea diffusa

Cross-Links

• PubChem: 50906934
• LOTUS: LTS0212882
• wikiData: Q27138571