Divaricatine B

Details

• Internal ID: caa2fb85-93db-403f-8213-c5283fc1920a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (7R)-3-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-6,8-dihydro-1H-cyclopenta[g]isochromen-4-one
• SMILES (Canonical): CC1=C2CC(CC2=CC3=C1C(=O)C(OC3)O)(C)CO
• SMILES (Isomeric): CC1=C2C[C@](CC2=CC3=C1C(=O)C(OC3)O)(C)CO
• InChI: InChI=1S/C15H18O4/c1-8-11-5-15(2,7-16)4-9(11)3-10-6-19-14(18)13(17)12(8)10/h3,14,16,18H,4-7H2,1-2H3/t14?,15-/m1/s1
• InChI Key: OJDHOWCZGDBQPH-YSSOQSIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.20

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	96.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.85%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.19%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.24%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.84%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.73%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.18%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.16%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.06%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10378015
• LOTUS: LTS0064541
• wikiData: Q77378000