Hueafuranoid A

Details

• Internal ID: 4fcc1ba6-c418-4bce-a473-ac8e556f0b9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one
• SMILES (Canonical): CC(=CC(=O)CC(C)(C1CCC(O1)(C)C=CCC(C)(C=C)O)O)C
• SMILES (Isomeric): CC(=CC(=O)CC(C)([C@@H]1CC[C@](O1)(C)/C=C/CC(C)(C=C)O)O)C
• InChI: InChI=1S/C20H32O4/c1-7-18(4,22)10-8-11-19(5)12-9-17(24-19)20(6,23)14-16(21)13-15(2)3/h7-8,11,13,17,22-23H,1,9-10,12,14H2,2-6H3/b11-8+/t17-,18?,19-,20?/m0/s1
• InChI Key: HYSXHSFJFJWWOB-DQQJITHMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.50

Synonyms

• Hueafuranoid A
• Rel-Hueafuranoid A
• BDBM50402672

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	95.53%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.08%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.90%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.24%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.85%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	86.31%	91.19%
CHEMBL5028	O14672	ADAM10	84.42%	97.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.94%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.83%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.65%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.53%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.20%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.59%	97.28%
CHEMBL2061	P19793	Retinoid X receptor alpha	81.49%	91.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.37%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.74%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.19%	95.89%

Plants that contains it

• Hypericum henryi

Cross-Links

• PubChem: 71461461
• LOTUS: LTS0122874
• wikiData: Q105016982