2-[(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)-hydroxymethyl]oxane-2,3,4,5-tetrol

Details

• Internal ID: a9a8f76f-ef57-449e-8e8c-cbab1e61978f
• Taxonomy: Alkaloids and derivatives > Benzophenanthridine alkaloids > Dihydrobenzophenanthridine alkaloids
• IUPAC Name: 2-[(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)-hydroxymethyl]oxane-2,3,4,5-tetrol
• SMILES (Canonical): CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)C(C6(C(C(C(CO6)O)O)O)O)O
• SMILES (Isomeric): CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)C(C6(C(C(C(CO6)O)O)O)O)O
• InChI: InChI=1S/C27H29NO10/c1-28-21-14(5-4-12-8-18-19(9-15(12)21)37-11-36-18)13-6-7-17(34-2)24(35-3)20(13)22(28)25(31)27(33)26(32)23(30)16(29)10-38-27/h4-9,16,22-23,25-26,29-33H,10-11H2,1-3H3
• InChI Key: BPRRWHFNRAGIDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₉NO₁₀
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.17914612 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 1.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.48%	96.77%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	97.23%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.77%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.48%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.45%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.08%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.89%	95.89%
CHEMBL2535	P11166	Glucose transporter	90.65%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.90%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.64%	96.00%
CHEMBL5747	Q92793	CREB-binding protein	89.49%	95.12%
CHEMBL4208	P20618	Proteasome component C5	88.91%	90.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.43%	96.09%
CHEMBL261	P00915	Carbonic anhydrase I	87.53%	96.76%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.89%	89.50%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	86.60%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.59%	95.56%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.24%	97.31%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.21%	80.96%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.88%	100.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.86%	96.67%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.66%	94.42%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.65%	97.25%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.12%	100.00%

Plants that contains it

• Macleaya microcarpa

Cross-Links

• PubChem: 75154211
• LOTUS: LTS0125640
• wikiData: Q104943722