[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate

Details

• Internal ID: 25d66eab-068f-4a37-a243-f1ce65444e3d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
• SMILES (Canonical): CC(C(C)(C(=O)OC1CCC2(CC(=O)C(=C(C)C)CC2C1(C)OC(=O)C)C)O)OC(=O)C
• SMILES (Isomeric): C[C@@H]([C@@](C)(C(=O)O[C@@H]1CC[C@@]2(CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(=O)C)C)O)OC(=O)C
• InChI: InChI=1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3/t14-,19+,20+,22+,23-,24-/m0/s1
• InChI Key: LUNCZNVVYHFMOQ-MGXPNDFJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₈
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.24101810 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.90

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	99.24%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	98.92%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.45%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.15%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	90.26%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	89.47%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	89.40%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.68%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.63%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.98%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.48%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.20%	95.71%
CHEMBL3524	P56524	Histone deacetylase 4	86.19%	92.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.64%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.64%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.51%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.34%	89.50%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.90%	92.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.59%	92.62%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.15%	97.29%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.05%	96.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.21%	93.03%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.01%	96.77%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.00%	94.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.01%	91.07%

Plants that contains it

• Laggera tomentosa

Cross-Links

• PubChem: 38357988
• LOTUS: LTS0153793
• wikiData: Q105157558