Lasiodonin acetonide

Details

• Internal ID: da0d4bc8-3d29-4002-97f3-9e6c83a60a4d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,2S,3R,6S,7S,8R,12S,16S,18R)-6,7-dihydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-20-one
• SMILES (Canonical): CC1(CCC2C34C1C(C(C56C3C(CC(C5)C(=C)C6=O)OC(O2)(C)C)(OC4)O)O)C
• SMILES (Isomeric): CC1(CC[C@H]2[C@]34[C@@H]1[C@@H]([C@]([C@]56[C@H]3[C@H](C[C@@H](C5)C(=C)C6=O)OC(O2)(C)C)(OC4)O)O)C
• InChI: InChI=1S/C23H32O6/c1-11-12-8-13-15-21-10-27-23(26,22(15,9-12)17(11)24)18(25)16(21)19(2,3)7-6-14(21)29-20(4,5)28-13/h12-16,18,25-26H,1,6-10H2,2-5H3/t12-,13-,14-,15-,16+,18-,21-,22-,23+/m0/s1
• InChI Key: FTUVGFINORCONN-AWHSDHHNSA-N
• Popularity: 2 references 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): 85.20 Ų
• XlogP: 1.50

Synonyms

• CHEBI:67678
• Q27136150

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
CHEMBL1937	Q92769	Histone deacetylase 2	94.72%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.17%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.64%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.06%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	88.04%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.11%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.90%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.91%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.66%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.37%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.11%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.36%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.28%	95.56%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.20%	98.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.07%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.56%	95.89%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 70697945
• LOTUS: LTS0112580
• wikiData: Q27136150