drummondin B

Details

• Internal ID: f0f21619-4061-44a5-a436-562b98194f9e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 4-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
• SMILES (Canonical): CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C)O)O
• SMILES (Isomeric): CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C)O)O
• InChI: InChI=1S/C25H28O8/c1-7-15(27)17-20(30)14(22(31)25(5,6)23(17)32)10-13-18(28)12-8-9-24(3,4)33-21(12)16(11(2)26)19(13)29/h8-9,28-31H,7,10H2,1-6H3
• InChI Key: YSDWBCVVFGKPAD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₈
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.17841785 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 3.50

Synonyms

• CHEMBL484442

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	98.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.55%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.06%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.31%	89.34%
CHEMBL4208	P20618	Proteasome component C5	85.77%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	84.36%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	83.88%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	83.00%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.00%	99.23%

Plants that contains it

• Hypericum drummondii

Cross-Links

• PubChem: 10434193
• LOTUS: LTS0096072
• wikiData: Q105359533