10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4S,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(Z)-hex-4-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione

Details

• Internal ID: 5034ade7-e2da-4ec8-b45a-c18d42d56999
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4S,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(Z)-hex-4-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
• SMILES (Canonical): CC=CCC(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4C5CC(C(C(O5)C)O)N(C)C)C6CC(C(C(O6)C)O)(C)N(C)C)O
• SMILES (Isomeric): C/C=C\CC(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O)N(C)C)[C@@H]6C[C@]([C@@H]([C@@H](O6)C)O)(C)N(C)C)O
• InChI: InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-12,14-15,17,19,21-22,26,29-30,35,40,45-46,49H,13,16,18H2,1-10H3/b12-11-/t19?,21-,22+,26+,29-,30+,35-,40-,41+/m1/s1
• InChI Key: VWFVFHNESZVLJB-DFHAHGHHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₂N₂O₉
• Molecular Weight: 716.90 g/mol
• Exact Mass: 716.36728124 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 4.60

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	99.59%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.16%	89.00%
CHEMBL2581	P07339	Cathepsin D	98.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.87%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.61%	96.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.22%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	89.85%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.31%	85.11%
CHEMBL204	P00734	Thrombin	89.08%	96.01%
CHEMBL1951	P21397	Monoamine oxidase A	88.97%	91.49%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.62%	85.31%
CHEMBL1937	Q92769	Histone deacetylase 2	88.48%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.88%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.80%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.32%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.43%	96.77%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.59%	91.38%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.48%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.08%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.69%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.86%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.70%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.19%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.47%	95.83%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	82.06%	96.11%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.40%	80.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.25%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.17%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101656808
• LOTUS: LTS0077028
• wikiData: Q105298056