Dehydrohyperforin

Details

• Internal ID: d01f0bc6-77eb-4cdf-944b-221cbe0293ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (1R,9S,10R,11S)-4,4,10-trimethyl-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
• SMILES (Canonical): CC(C)C(=O)C12C(=O)C3=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)OC(C=C3)(C)C
• SMILES (Isomeric): CC(C)C(=O)[C@]12C(=O)C3=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)OC(C=C3)(C)C
• InChI: InChI=1S/C35H50O4/c1-22(2)13-12-18-33(11)26(15-14-23(3)4)21-34(20-16-24(5)6)30-27(17-19-32(9,10)39-30)29(37)35(33,31(34)38)28(36)25(7)8/h13-14,16-17,19,25-26H,12,15,18,20-21H2,1-11H3/t26-,33+,34+,35-/m0/s1
• InChI Key: FSQFBVMRHUNWAT-ASSHYCDZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₀O₄
• Molecular Weight: 534.80 g/mol
• Exact Mass: 534.37091007 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 9.00

Synonyms

• CHEMBL437196
• DTXSID501098762
• (6S,7R,8S,10R)-2,6,7,8,9,10-Hexahydro-2,2,7-trimethyl-8,10-bis(3-methyl-2-buten-1-yl)-6-(2-methyl-1-oxopropyl)-7-(4-methyl-3-penten-1-yl)-6,10-methano-5H-cycloocta[b]pyran-5,11-dione
• 303115-46-0

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	98.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.64%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	95.03%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.79%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.71%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.81%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.45%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.68%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	84.85%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.66%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.32%	90.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.13%	95.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.08%	90.08%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.76%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.31%	90.71%

Plants that contains it

• Hypericum perforatum

Cross-Links

• PubChem: 21590528
• LOTUS: LTS0179177
• wikiData: Q105000830