4-(6-Hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-ol

Details

• Internal ID: 3051c4e9-7066-415e-a61d-a3ddd7c116c2
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 4-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-ol
• SMILES (Canonical): CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C4=CC(OC5=C4C=C(C6=CC=CC=C65)O)(C)C)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C4=CC(OC5=C4C=C(C6=CC=CC=C65)O)(C)C)O)C
• InChI: InChI=1S/C30H26O4/c1-29(2)14-13-21-25(26(32)18-10-6-8-12-20(18)27(21)33-29)23-16-30(3,4)34-28-19-11-7-5-9-17(19)24(31)15-22(23)28/h5-16,31-32H,1-4H3
• InChI Key: DLECUGZDAABHEM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₄
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.18310931 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 6.70

Synonyms

There are no found synonyms.

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	99.58%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.15%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.64%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.65%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.09%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.35%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.04%	90.00%
CHEMBL4422	O14842	Free fatty acid receptor 1	81.98%	93.33%

Plants that contains it

• Lippia origanoides

Cross-Links

• PubChem: 162934791
• LOTUS: LTS0197310
• wikiData: Q104984207