Arteminolide B

Details

• Internal ID: e705579e-70b8-4dd1-9f27-3b87decb6ff2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(1'R,2'R,3S,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate
• SMILES (Canonical): CC1=C2C(C3C(C(C1)OC(=O)C=C(C)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
• SMILES (Isomeric): CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C=C(C)C)[C@]4(C[C@@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
• InChI: InChI=1S/C35H40O8/c1-16(2)12-23(37)41-22-14-18(4)24-21(36)13-17(3)25(24)28-26(22)35(31(39)43-28)15-34-11-10-32(35,6)29(34)27-20(8-9-33(34,7)40)19(5)30(38)42-27/h10-13,20,22,25-29,40H,5,8-9,14-15H2,1-4,6-7H3/t20-,22-,25-,26+,27-,28+,29-,32-,33+,34-,35+/m0/s1
• InChI Key: CXNZHHWXJRMDBV-PAIAVIFNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₀O₈
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.27231823 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 4.10

Synonyms

• [(1'R,2'R,3S,3Ar,4S,5'S,9'S,9aS,9bR,10'S,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate

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	98.29%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.04%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.79%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.84%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.84%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.31%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	85.89%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.45%	97.25%
CHEMBL5028	O14672	ADAM10	85.37%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.16%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.96%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.66%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.58%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.15%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.47%	97.28%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.09%	90.93%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.49%	85.94%
CHEMBL221	P23219	Cyclooxygenase-1	81.89%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.69%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.55%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.07%	95.89%

Plants that contains it

• Artemisia argyi

Cross-Links

• PubChem: 24941963
• LOTUS: LTS0152028
• wikiData: Q104399552