CID 50925566

Details

• Internal ID: 36093295-98ec-42dc-9f50-5043d0094103
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: [(2R,3S,4aS,12bR)-8,10-dihydroxy-9-(1-hydroxy-2-methylbut-3-en-2-yl)-2,5,5-trimethyl-7,12-dioxo-1,2,3,4,4a,12b-hexahydronaphtho[2,3-c]isochromen-3-yl] acetate
• InChI: InChI=1S/C27H32O8/c1-7-27(6,11-28)21-17(30)9-15-19(23(21)32)24(33)25-20(22(15)31)14-8-12(2)18(34-13(3)29)10-16(14)26(4,5)35-25/h7,9,12,14,16,18,28,30,32H,1,8,10-11H2,2-6H3/t12-,14-,16+,18+,27?/m1/s1
• InChI Key: FQVIUWLPHLZGEM-DELUNJIVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₈
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.20971797 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 4.10

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	99.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.97%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.55%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.79%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.38%	91.49%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.45%	91.07%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.32%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.05%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.52%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.45%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.92%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.68%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.31%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.54%	94.42%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.78%	91.24%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.88%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.13%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.11%	96.77%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.64%	96.90%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.62%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 50925566
• LOTUS: LTS0081105
• wikiData: Q77280915