Gelomulide O

Details

• Internal ID: 85ff6347-1cee-436a-8d90-3bd491fd64d5
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [(1S,3R,8R,10S,11R,12R,14S,16R)-12-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate
• SMILES (Canonical): CC1=C2C(CC3C4(C(CCC35C2O5)C(C(CC4OC(=O)C)OC(=O)C)(C)C)C)OC1=O
• SMILES (Isomeric): CC1=C2[C@@H](C[C@H]3[C@]4([C@H](CC[C@@]35[C@@H]2O5)C([C@H](C[C@H]4OC(=O)C)OC(=O)C)(C)C)C)OC1=O
• InChI: InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18-,20-,23-,24+/m1/s1
• InChI Key: YOELDOOOBJSHSZ-JSNHGZEYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₇
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21480336 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 2.50

Synonyms

• DTXSID301317893
• 1005212-03-2

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	94.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.86%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.21%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.76%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.52%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.17%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.95%	93.04%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	86.14%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.06%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.89%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.51%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.39%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.55%	100.00%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.09%	88.84%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.67%	93.03%
CHEMBL2996	Q05655	Protein kinase C delta	80.16%	97.79%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.14%	81.11%

Plants that contains it

• Suregada aequorea

Cross-Links

• PubChem: 24775139
• LOTUS: LTS0206468
• wikiData: Q105351258