(2R,4S,5R,9S,12R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione

Details

• Internal ID: 1e45eebd-462e-42c8-b380-c387b7b98dd4
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (2R,4S,5R,9S,12R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione
• InChI: InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12+,13-,14+,15-,16-,18?,19?/m0/s1
• InChI Key: KDORDIOOUCRJPK-QSIBPKQYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 0.80

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	89.23%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.29%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.84%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.41%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.67%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.58%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.40%	85.14%
CHEMBL2581	P07339	Cathepsin D	83.46%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	82.16%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.60%	89.00%

Plants that contains it

• Podocarpus nakaii

Cross-Links

• PubChem: 163191064
• LOTUS: LTS0135196
• wikiData: Q105139280