Hydroxyvernolide

Details

• Internal ID: a7eaf09b-eaeb-47d4-b15c-b4ab71228e35
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: [(1R,3S,4R,8R,9Z,13R,15R)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-(hydroxymethyl)prop-2-enoate
• SMILES (Canonical): C=C1C2C(CC34C(O3)CCC(=CC2OC1=O)COC4O)OC(=O)C(=C)CO
• SMILES (Isomeric): C=C1[C@@H]2[C@H](C[C@]34[C@H](O3)CC/C(=C/[C@H]2OC1=O)/CO[C@H]4O)OC(=O)C(=C)CO
• InChI: InChI=1S/C19H22O8/c1-9(7-20)16(21)26-13-6-19-14(27-19)4-3-11(8-24-18(19)23)5-12-15(13)10(2)17(22)25-12/h5,12-15,18,20,23H,1-4,6-8H2/b11-5-/t12-,13+,14-,15+,18-,19-/m1/s1
• InChI Key: VPZCNCFYAPSUAL-LQLHESBKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₈
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.13146766 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: -0.30

Synonyms

• C09477
• CHEBI:5817
• 27470-84-4
• NCGC00386023-01
• Q27106897

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	98.59%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.50%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.75%	94.45%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.81%	97.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.26%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.00%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.29%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.65%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.50%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.26%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.27%	86.33%

Plants that contains it

• Gymnanthemum amygdalinum

Cross-Links

• PubChem: 5281472
• LOTUS: LTS0070680
• wikiData: Q27106897