(3aS,6R,6aS,8R,9aR,9bR)-6-hydroxy-6-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

Details

• Internal ID: 33cf07aa-56b0-420e-a35f-700bb1b5828b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3aS,6R,6aS,8R,9aR,9bR)-6-hydroxy-6-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• SMILES (Canonical): CC1(CCC2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C)O
• SMILES (Isomeric): C[C@]1(CC[C@@H]2[C@H]([C@@H]3[C@@H]1C[C@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C)O
• InChI: InChI=1S/C21H30O9/c1-8-10-4-5-21(3,27)11-6-12(9(2)14(11)18(10)30-19(8)26)28-20-17(25)16(24)15(23)13(7-22)29-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14-,15+,16-,17+,18+,20+,21+/m0/s1
• InChI Key: FTIDKIAZUNXNCJ-GKGLAHABSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₉
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.18898253 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -0.90

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	97.43%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.91%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	94.24%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.24%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.29%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.15%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.65%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.20%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.77%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.32%	96.61%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.26%	95.83%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.39%	99.23%
CHEMBL1871	P10275	Androgen Receptor	82.72%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.62%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.11%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	81.54%	92.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.19%	85.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.01%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.70%	86.33%
CHEMBL2581	P07339	Cathepsin D	80.46%	98.95%

Plants that contains it

• Ixeridium dentatum subsp. dentatum
• Ixeris chinensis
• Ixeris repens
• Ixeris tamagawaensis
• Nabalus acerifolius
• Taraxacum erythrospermum
• Taraxacum officinale

Cross-Links

• PubChem: 101553163
• LOTUS: LTS0167616
• wikiData: Q104392796