[2-[4-hydroxy-1,4a-dimethyl-2,5-dimethylidene-8-(2-methylpropanoyloxy)-3-oxo-6,7,8,8a-tetrahydro-4H-naphthalen-1-yl]-1-(3-hydroxy-5-oxooxolan-3-yl)ethyl] 2-methylbut-2-enoate

Details

• Internal ID: f5efc72a-ac1e-45cb-9356-097d559491ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [2-[4-hydroxy-1,4a-dimethyl-2,5-dimethylidene-8-(2-methylpropanoyloxy)-3-oxo-6,7,8,8a-tetrahydro-4H-naphthalen-1-yl]-1-(3-hydroxy-5-oxooxolan-3-yl)ethyl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC(CC1(C2C(CCC(=C)C2(C(C(=O)C1=C)O)C)OC(=O)C(C)C)C)C3(CC(=O)OC3)O
• SMILES (Isomeric): CC=C(C)C(=O)OC(CC1(C2C(CCC(=C)C2(C(C(=O)C1=C)O)C)OC(=O)C(C)C)C)C3(CC(=O)OC3)O
• InChI: InChI=1S/C29H40O9/c1-9-16(4)26(34)38-20(29(35)13-21(30)36-14-29)12-27(7)18(6)22(31)24(32)28(8)17(5)10-11-19(23(27)28)37-25(33)15(2)3/h9,15,19-20,23-24,32,35H,5-6,10-14H2,1-4,7-8H3
• InChI Key: HJEIWHDYOODCJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₉
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.26723285 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 3.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.55%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.08%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.23%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.43%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.30%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.88%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.97%	91.07%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.63%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.30%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.22%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.56%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.30%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	87.06%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.88%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.07%	89.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.79%	97.47%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	85.48%	80.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.72%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.68%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.91%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.41%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.95%	90.08%
CHEMBL230	P35354	Cyclooxygenase-2	81.31%	89.63%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.80%	92.78%

Plants that contains it

• Glossocarya calcicola

Cross-Links

• PubChem: 73034432
• LOTUS: LTS0168025
• wikiData: Q105029181