Dehydrocurvularin

Details

• Internal ID: 3ff46117-6be9-4b7a-9771-c1d992360984
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (5S,9E)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
• SMILES (Canonical): CC1CCCC=CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O
• SMILES (Isomeric): C[C@H]1CCC/C=C/C(=O)C2=C(CC(=O)O1)C=C(C=C2O)O
• InChI: InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+/t10-/m0/s1
• InChI Key: AVIRMQMUBGNCKS-RWCYGVJQSA-N
• Popularity: 46 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₅
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.11542367 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.00

Synonyms

• 21178-57-4
• Trans-Dehydrocurvularin
• PAU7YA7FF9
• (5S,9E)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
• 4,5,6,7-Tetrahydro-11,13-dihydroxy-4-methyl-2H-3-benzoxacyclododecin-2,10-(1H)-dione
• (5S,9E)-13,15-dihydroxy-5-methyl-4-oxabicyclo(10.4.0)hexadeca-1(12),9,13,15-tetraene-3,11-dione
• RefChem:919778
• (9E)-13,15-dihydroxy-5-methyl-4-oxabicyclo(10.4.0)hexadeca-1(12),9,13,15-tetraene-3,11-dione
• 10,11-dehydrocurvularin
• 1095588-70-7
• 10,11-dehydro Curvularin
• (S)-10,11-Dehydrocurvularin
• (4S,8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione
• MFCD09752720
• UNII-PAU7YA7FF9
• MLS004257368
• CHEMBL520014
• orb1710640
• (15S)-(-)-Dehydrocurvularin
• SCHEMBL23515579
• HY-N6679A
• DTXSID101017526
• BDBM50587861
• EX-A10620
• AKOS030213165
• AT25400
• (10E,15S)-10(11)-Dehydrocurvularin
• (4S,8E)-4,5,6,7-Tetrahydro-11,13-dihydroxy-4-methyl-2H-3-benzoxacyclododecin-2,10(1H)-dione
• SMR002529792
• CS-0132763
• Q15410896
• 2H-3-Benzoxacyclododecin-2,10-(1H)-dione, 4,5,6,7-tetrahydro-11,13-dihydroxy-4-methyl-
• [S-(E)]-4,5,6,7-Tetrahydro-11,13-dihydroxy-4-methyl-2H-3-benzoxacyclododecin-2,10(1H)-dione
• 2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7-tetrahydro-11,13-dihydroxy-4-methyl-, (4S,8E)-
• 2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7-tetrahydro-11,13-dihydroxy-4-methyl-, [S-(E)]-

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	98.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.52%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.23%	98.95%
CHEMBL4208	P20618	Proteasome component C5	90.92%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.62%	96.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.02%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.71%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.05%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.72%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.95%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.27%	93.40%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.26%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.64%	90.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.27%	99.18%
CHEMBL5255	O00206	Toll-like receptor 4	81.12%	92.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.88%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.87%	95.89%
CHEMBL217	P14416	Dopamine D2 receptor	80.70%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6438143
• LOTUS: LTS0083657
• wikiData: Q15410896