Orotinin

Details

• Internal ID: 089cfa07-5275-4d4a-a32e-90ef42239fa3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
• IUPAC Name: 8-(2,6-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
• SMILES (Canonical): CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=CC=C4O)O)O)C=CC(O2)(C)C)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=CC=C4O)O)O)C=CC(O2)(C)C)C
• InChI: InChI=1S/C25H26O6/c1-13(2)8-9-15-23-14(10-11-25(3,4)31-23)22(29)21-18(28)12-19(30-24(15)21)20-16(26)6-5-7-17(20)27/h5-8,10-11,19,26-27,29H,9,12H2,1-4H3
• InChI Key: WHHZACYYTYNGSW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₆
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.17293854 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 5.20

Synonyms

• LMPK12140119
• 2-(2,6-Dihydroxyphenyl)-7,7-dimethyl-9-(3-methyl-2-butenyl)-10-hydroxy-2H,7H-1,8-dioxaanthracene-4(3H)-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	99.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.84%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.22%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.42%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	91.23%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.19%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.15%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.31%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.29%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.09%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.88%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.45%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	87.38%	90.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.10%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.75%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.62%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.59%	86.33%
CHEMBL301	P24941	Cyclin-dependent kinase 2	84.33%	91.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.16%	100.00%

Plants that contains it

• Patrinia scabiosifolia
• Patrinia villosa

Cross-Links

• PubChem: 21721831
• NPASS: NPC135020
• LOTUS: LTS0208006
• wikiData: Q105305331