Lushanrubescensin H

Details

• Internal ID: a1e59cbc-4d8f-4667-95d2-ee6298381003
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(1S,1'S,3'R,5S,6S,9R)-3'-(hydroxymethyl)-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
• SMILES (Canonical): CC(=O)OC1CCC(C(C12COC(=O)C34C2CCC(C3)C(=C)C4=O)CO)(C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO)(C)C
• InChI: InChI=1S/C22H30O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)28-13(2)24/h14-17,23H,1,5-11H2,2-4H3/t14-,15-,16-,17+,21+,22+/m1/s1
• InChI Key: RAWOPLHURKGKQI-PTMKQUBYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 2.90

Synonyms

• 476640-22-9
• [(1S,1'S,3'R,5S,6S,9R)-3'-(hydroxymethyl)-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
• CHEMBL3822667
• HY-N10643
• FS-7624
• CS-0621374

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.55%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.12%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.38%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.25%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.65%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.01%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.82%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.19%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.56%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.24%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.99%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.88%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.23%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	83.11%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	82.20%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.80%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.73%	95.56%

Plants that contains it

• Isodon longitubus
• Isodon rubescens

Cross-Links

• PubChem: 10340349
• LOTUS: LTS0170380
• wikiData: Q105232921