Eremantholide A

Details

• Internal ID: f9a748f2-5567-4a81-80c3-f9caee68755e
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S,3R,7Z,9R,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
• SMILES (Canonical): CC1=CC2C3C(CC4(C(=O)C=C1O4)C)OC(C3(C(=O)O2)C)(C(C)C)O
• SMILES (Isomeric): C/C/1=C/[C@@H]2[C@H]3[C@H](C[C@@]4(C(=O)C=C1O4)C)O[C@@]([C@]3(C(=O)O2)C)(C(C)C)O
• InChI: InChI=1S/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13+,15+,17-,18-,19-/m1/s1
• InChI Key: LOILTCBRRAVDAF-ZMIPQNLBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.50

Synonyms

• Eremantholide
• 58030-93-6
• C09407
• CHEBI:4816
• DTXSID201099535
• Q27106490
• (1S,3R,7Z,9R,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
• (2aS,3R,4aS,6R,10Z,11aR,11bR)-2a,3,5,6,11a,11b-Hexahydro-3-hydroxy-2a,6,10-trimethyl-3-(1-methylethyl)-6,9-epoxy-2H-1,4-dioxacyclodeca[cd]pentalene-2,7(4aH)-dione

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.63%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.57%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.80%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.67%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.97%	93.40%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.65%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	85.41%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.20%	94.45%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.94%	86.00%
CHEMBL230	P35354	Cyclooxygenase-2	84.93%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.81%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.47%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.04%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.94%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.16%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.21%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.33%	94.00%
CHEMBL1871	P10275	Androgen Receptor	80.21%	96.43%

Plants that contains it

• Eremanthus crotonoides
• Eremanthus elaeagnus
• Lychnophora ericoides

Cross-Links

• PubChem: 5281442
• LOTUS: LTS0207591
• wikiData: Q27106490