Isolushinin B

Details

• Internal ID: 9b4b9229-8230-4cea-b625-970bcfa5b833
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1R,2S,5R,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCCC23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)C
• SMILES (Isomeric): CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)C
• InChI: InChI=1S/C22H32O6/c1-12-14-5-6-15-20-8-4-7-19(3,10-27-13(2)23)16(20)18(25)22(26,28-11-20)21(15,9-14)17(12)24/h14-18,24-26H,1,4-11H2,2-3H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+/m1/s1
• InChI Key: FYDTXJOBJMQQRB-XOWWTGBZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₆
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.21988874 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.30

Synonyms

• CHEMBL1163544

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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.94%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.11%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.88%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.65%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.35%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.45%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	92.22%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.44%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.92%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.07%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.55%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.97%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	83.51%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.25%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.88%	92.94%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.84%	95.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.38%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	80.94%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.55%	82.69%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	80.48%	90.48%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.47%	100.00%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 46849176
• LOTUS: LTS0050873
• wikiData: Q105023342