Hymenolid

Details

• Internal ID: 0e22adc2-7533-4bff-95f4-ef1984e649a9
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,3R,7R,9R,10S,12R,14R)-14-ethoxy-12-hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
• SMILES (Canonical): CCOC1C2(CC3C(CC(C2CC(O1)O)C)OC(=O)C3=C)C
• SMILES (Isomeric): CCO[C@H]1[C@]2(C[C@H]3[C@@H](C[C@H]([C@@H]2C[C@@H](O1)O)C)OC(=O)C3=C)C
• InChI: InChI=1S/C17H26O5/c1-5-20-16-17(4)8-11-10(3)15(19)21-13(11)6-9(2)12(17)7-14(18)22-16/h9,11-14,16,18H,3,5-8H2,1-2,4H3/t9-,11-,12+,13-,14-,16-,17+/m1/s1
• InChI Key: UIFSGDQXHQSWGC-WZGUIHEFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.60

Synonyms

• 25062-29-7
• Hymenoloide
• Hymenolid
• DTXSID30179758

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.45%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.78%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.41%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.25%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.91%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.53%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.44%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.60%	100.00%

Plants that contains it

• Hymenoxys jamesii
• Hymenoxys richardsonii
• Psilostrophe cooperi

Cross-Links

• PubChem: 186090
• LOTUS: LTS0046168
• wikiData: Q83050282