Isodrummondin D

Details

• Internal ID: 8f88f116-3e0b-4eea-91e0-c7d3481d6f47
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 2-acetyl-4-[(6-acetyl-5,7-dihydroxy-2,2-dimethylchromen-8-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
• SMILES (Canonical): CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)CC2=C3C(=C(C(=C2O)C(=O)C)O)C=CC(O3)(C)C)O)C)C
• SMILES (Isomeric): CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)CC2=C3C(=C(C(=C2O)C(=O)C)O)C=CC(O3)(C)C)O)C)C
• InChI: InChI=1S/C28H32O8/c1-13(2)8-11-28(7)25(34)18(23(33)20(15(4)30)26(28)35)12-17-22(32)19(14(3)29)21(31)16-9-10-27(5,6)36-24(16)17/h8-10,31-34H,11-12H2,1-7H3
• InChI Key: VVSLJOYXCCVDIR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₈
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.20971797 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 4.50

Synonyms

• 138169-53-6
• (+)-isodrummondin D
• CHEBI:65812
• 2-acetyl-6-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)methyl]-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one
• 2-acetyl-4-[(6-acetyl-5,7-dihydroxy-2,2-dimethylchromen-8-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
• CHEMBL483235
• DTXSID10930001
• Q27134303
• 2,5-Cyclohexadien-1-one, 2-acetyl-6-((6-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)methyl)-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)-
• 2-Acetyl-4-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one

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	98.87%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.90%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.92%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	92.76%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.52%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.36%	96.09%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.92%	80.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.65%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.50%	91.07%

Plants that contains it

• Hypericum drummondii

Cross-Links

• PubChem: 132132
• LOTUS: LTS0088094
• wikiData: Q105297847