[(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate

Details

• Internal ID: 883edaf0-a39f-473d-9fe8-0e3fcf43f602
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
• SMILES (Canonical): CC1C(CC2C1C3C(C(CC2=C)OC(=O)C(CC4=CC=C(C=C4)O)O)C(=C)C(=O)O3)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](CC2=C)OC(=O)[C@@H](CC4=CC=C(C=C4)O)O)C(=C)C(=O)O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C30H38O12/c1-12-8-20(39-29(38)18(33)9-15-4-6-16(32)7-5-15)23-14(3)28(37)42-27(23)22-13(2)19(10-17(12)22)40-30-26(36)25(35)24(34)21(11-31)41-30/h4-7,13,17-27,30-36H,1,3,8-11H2,2H3/t13-,17+,18-,19+,20-,21-,22+,23-,24-,25+,26-,27-,30-/m1/s1
• InChI Key: ADEUTDBYJNLORF-QEKQNJAVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₂
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.23632664 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 1.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.49%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.67%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.41%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.53%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.47%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.00%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.72%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.09%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.99%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	88.17%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	87.21%	94.73%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.65%	96.37%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.50%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.90%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.56%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.53%	85.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.32%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.32%	97.14%

Plants that contains it

• Ixeris repens

Cross-Links

• PubChem: 163026673
• LOTUS: LTS0067803
• wikiData: Q104909514