Isolushinin D

Details

• Internal ID: 5f0e233f-7ddc-499e-884c-752812be50e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2S,3S,5S,8S,9S,11R,16S,18R)-18-hydroxy-16-methoxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2C(C3(C1C45CCCC(C4CC3OC5OC)(C)C)C(=O)C2=C)O
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCCC([C@H]4C[C@@H]3O[C@@H]5OC)(C)C)C(=O)C2=C)O
• InChI: InChI=1S/C23H32O6/c1-11-13-9-14(28-12(2)24)17-22-8-6-7-21(3,4)15(22)10-16(29-20(22)27-5)23(17,18(11)25)19(13)26/h13-17,19-20,26H,1,6-10H2,2-5H3/t13-,14-,15+,16-,17-,19+,20-,22-,23+/m0/s1
• InChI Key: GZJPAFQOCRUACX-TVUWESQNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₆
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.21988874 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.60

Synonyms

• CHEMBL1165370

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	99.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.10%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.60%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.47%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.40%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.64%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.37%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.88%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.83%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.70%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.61%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.56%	92.94%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.14%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.70%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.03%	89.00%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 46906438
• LOTUS: LTS0168598
• wikiData: Q105024409