methyl 2-[(1R,3R,4R)-6-[(4R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

Details

• Internal ID: f8f2305b-a4a5-44d1-b80f-2bc670566e5a
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
• IUPAC Name: methyl 2-[(1R,3R,4R)-6-[(4R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
• SMILES (Canonical): CC1C(C(CC(O1)C2=C3C(=C(C=C2)O)C(=O)C4=C(C3=O)C(C(OC4C)CC(=O)OC)O)N(C)C)O
• SMILES (Isomeric): C[C@@H]1C([C@@H](CC(O1)C2=C3C(=C(C=C2)O)C(=O)C4=C(C3=O)[C@H]([C@H](O[C@@H]4C)CC(=O)OC)O)N(C)C)O
• InChI: InChI=1S/C25H31NO9/c1-10-18-21(23(30)16(34-10)9-17(28)33-5)25(32)19-12(6-7-14(27)20(19)24(18)31)15-8-13(26(3)4)22(29)11(2)35-15/h6-7,10-11,13,15-16,22-23,27,29-30H,8-9H2,1-5H3/t10-,11-,13-,15?,16-,22?,23+/m1/s1
• InChI Key: RHBRKICJOIFBBF-GIZPJETISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₁NO₉
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.19988157 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 0.30

Synonyms

• SCHEMBL29375525
• DTXSID00936335
• 1,5-Anhydro-2,3,6-trideoxy-1-[(1R,3R,4R)-4,9-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-naphtho[2,3-c]pyran-6-yl]-3-(dimethylamino)-D-threo-hexitol
• 1,5-Anhydro-2,3,6-trideoxy-1-[4,9-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-naphtho[2,3-c]pyran-6-yl]-3-(dimethylamino)hexitol
• 1H-Naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-4,9-dihydroxy-1-methyl-5,10-dioxo-8-(2,3,6-trideoxy-3-(dimethylamino)-beta-D-arabino-hexopyranosyl)-, methyl ester, (R-(1alpha,3beta,4beta))-

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.69%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.38%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	93.91%	91.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.94%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.19%	93.03%
CHEMBL2581	P07339	Cathepsin D	91.02%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.75%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	90.46%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.45%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.31%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.94%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.25%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.32%	95.83%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.21%	90.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.69%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.89%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	81.21%	98.59%
CHEMBL340	P08684	Cytochrome P450 3A4	80.89%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.60%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.32%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.07%	97.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.06%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 157829
• LOTUS: LTS0034569
• wikiData: Q82912531