[(1S,5S,6S,8R)-8-acetyloxy-5-[(1S,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate

Details

• Internal ID: 461235e2-dfda-4d73-a179-babfa993f570
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1S,5S,6S,8R)-8-acetyloxy-5-[(1S,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate
• SMILES (Canonical): CC1CC(C2=C(C1(C)C(CC(C)(C=C)O)OC(=O)C)CCC(=O)C2(C)COC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@H](C2=C([C@@]1(C)[C@H](C[C@@](C)(C=C)O)OC(=O)C)CCC(=O)[C@]2(C)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H38O8/c1-9-24(6,31)13-22(34-18(5)29)26(8)15(2)12-20(33-17(4)28)23-19(26)10-11-21(30)25(23,7)14-32-16(3)27/h9,15,20,22,31H,1,10-14H2,2-8H3/t15-,20+,22-,24+,25-,26-/m0/s1
• InChI Key: MFWAONAGQVIAJO-QHOVAVLXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₈
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25666817 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.90

Synonyms

There are no found synonyms.

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.61%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	96.71%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.09%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.41%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.18%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.51%	91.07%
CHEMBL2996	Q05655	Protein kinase C delta	87.78%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	87.40%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.44%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.33%	86.33%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	85.63%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.17%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	83.56%	97.05%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.20%	92.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.08%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.61%	99.23%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.64%	96.39%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.51%	99.17%

Plants that contains it

• Leucas aspera

Cross-Links

• PubChem: 162946167
• LOTUS: LTS0069293
• wikiData: Q105163036