(1S)-5-[3-[4-[(1S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

Details

• Internal ID: 17455387-a561-420c-ac99-c578a10cf58d
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
• IUPAC Name: (1S)-5-[3-[4-[(1S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-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)O)C)C)O
• SMILES (Isomeric): C[C@H]1C2=C(C=C(C(=C2CC(N1)C)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8CC(N[C@H](C8=C(C=C7O)O)C)C)O)O)O
• InChI: InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21?,22?,23-,24-/m0/s1
• InChI Key: GMLBVLXDRNJFGR-MXXWWZHRSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₄₈N₂O₈
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.34106649 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 8.30

Synonyms

• Michellamine B
• NSC649324
• NSC650898
• NSC-649324
• NSC-650898
• (1S)-5-[3-[4-[(1S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

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	99.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	96.11%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.11%	91.79%
CHEMBL1951	P21397	Monoamine oxidase A	93.46%	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%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.92%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.67%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.54%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.28%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.55%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.44%	93.03%
CHEMBL2535	P11166	Glucose transporter	86.29%	98.75%
CHEMBL4208	P20618	Proteasome component C5	85.81%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.76%	97.09%
CHEMBL3438	Q05513	Protein kinase C zeta	83.62%	88.48%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.40%	97.31%
CHEMBL2056	P21728	Dopamine D1 receptor	82.29%	91.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.98%	99.15%
CHEMBL5747	Q92793	CREB-binding protein	81.80%	95.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.20%	99.17%

Plants that contains it

• Ancistrocladus korupensis
• Triphyophyllum peltatum

Cross-Links

• PubChem: 5459215
• LOTUS: LTS0242221
• wikiData: Q104390089