Michellamine D

Details

• Internal ID: 8cc8c446-efa3-49d9-b6e3-154ea5b098e4
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
• IUPAC Name: (1R,3R)-5-[4-hydroxy-3-[1-hydroxy-4-[(1R,3R)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-2-yl]-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
• SMILES (Canonical): CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8CC(NC(C8=C(C=C7O)OC)C)C)O
• SMILES (Isomeric): C[C@@H]1CC2=C(C(=CC(=C2[C@H](N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8C[C@H](N[C@@H](C8=C(C=C7O)OC)C)C)O
• InChI: InChI=1S/C47H50N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-35(42)51)16-30(46(53)44(26)37(12-20)55-7)31-17-29(27-11-21(2)13-38(56-8)45(27)47(31)54)43-33-15-23(4)49-25(6)41(33)39(57-9)19-36(43)52/h10-13,16-19,22-25,48-54H,14-15H2,1-9H3/t22-,23-,24-,25-/m1/s1
• InChI Key: ZWXPIGTZTDZJFU-ZGFBMJKBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₅₀N₂O₈
• Molecular Weight: 770.90 g/mol
• Exact Mass: 770.35671656 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 8.60

Synonyms

• CHEMBL445287
• (1r,3r)-5-[4-hydroxy-3-[1-hydroxy-4-[(1r,3r)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methyl-2-naphthyl]-5-methoxy-7-methyl-1-naphthyl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
• (1R,3R)-5-[4-hydroxy-3-[1-hydroxy-4-[(1R,3R)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-2-yl]-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
• 5,5'-(1,1'-Dihydroxy-8-8'-dimethoxy-6,6'-dimethyl[2,2'-binaphthalene]-4,4'-diyl) [1,2,3,4-tetrahydro-8-methoxy-1,3-dimethyl-6-isoquinolinol],[1,2,3,4-tetrahydro-1,3-dimethyl-6,8-isoquinolinediol],(1R,3R,5R,1'R,3'R,5'S)

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	99.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	96.01%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.85%	91.79%
CHEMBL1951	P21397	Monoamine oxidase A	93.39%	91.49%
CHEMBL213	P08588	Beta-1 adrenergic receptor	92.43%	95.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.14%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.92%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.84%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.61%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.28%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.05%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.85%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.49%	85.14%
CHEMBL2535	P11166	Glucose transporter	86.29%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.27%	93.03%
CHEMBL5747	Q92793	CREB-binding protein	84.89%	95.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.98%	97.09%
CHEMBL3438	Q05513	Protein kinase C zeta	82.75%	88.48%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.08%	99.15%
CHEMBL2056	P21728	Dopamine D1 receptor	82.02%	91.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.74%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.70%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.71%	90.24%

Plants that contains it

• Ancistrocladus korupensis

Cross-Links

• PubChem: 468217
• NPASS: NPC257269
• ChEMBL: CHEMBL445287
• LOTUS: LTS0221501
• wikiData: Q105385294