[(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 2db5c2e1-46b4-4730-8c6f-c0dff11da1d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(CC2(C(C1(C)C)CC(C(=C)C2CC3C(CC(=O)O3)C)O)C)O
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C[C@]2([C@H](C1(C)C)C[C@H](C(=C)[C@@H]2C[C@H]3[C@@H](CC(=O)O3)C)O)C)O
• InChI: InChI=1S/C25H40O6/c1-8-13(2)23(29)31-22-18(27)12-25(7)16(10-19-14(3)9-21(28)30-19)15(4)17(26)11-20(25)24(22,5)6/h13-14,16-20,22,26-27H,4,8-12H2,1-3,5-7H3/t13-,14-,16+,17-,18-,19+,20+,22-,25-/m1/s1
• InChI Key: DVDRXXVCKATKHK-HINNUQOFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₀O₆
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.28248899 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.80

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	98.90%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	96.95%	97.79%
CHEMBL2581	P07339	Cathepsin D	96.75%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.75%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	94.20%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.18%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.94%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.92%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.00%	82.69%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.95%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	87.49%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.35%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.87%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.82%	96.61%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.09%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.21%	86.33%
CHEMBL202	P00374	Dihydrofolate reductase	82.50%	89.92%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.46%	89.50%
CHEMBL236	P41143	Delta opioid receptor	82.08%	99.35%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.59%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.18%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.00%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.83%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	80.80%	91.49%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.55%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.08%	97.14%

Plants that contains it

• Urolepis hecatantha

Cross-Links

• PubChem: 162920062
• LOTUS: LTS0059687
• wikiData: Q104989922