(1R,3S)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methyl-2-naphthyl]-4-hydroxy-5-methoxy-7-methyl-1-naphthyl]-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol

Details

• Internal ID: bda9c3d3-4473-439b-bf4c-4d7282003c53
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
• IUPAC Name: (1R,3S)-5-[3-[4-[(1R,3R)-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]-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-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(N(C(C8=C(C=C7O)O)C)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)O)C)C)C)O
• InChI: InChI=1S/C47H50N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-36(42)52)16-30(46(54)44(26)38(12-20)56-8)31-17-29(27-11-21(2)13-39(57-9)45(27)47(31)55)43-33-15-23(4)49(7)25(6)41(33)35(51)19-37(43)53/h10-13,16-19,22-25,48,50-55H,14-15H2,1-9H3/t22-,23+,24-,25-/m1/s1
• InChI Key: BWDHNUUYBZPQFQ-ZFFYZDHPSA-N
• Popularity: 2 references 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): 155.00 Ų
• XlogP: 8.80

Synonyms

• Michellamine B3
• (1R,3S)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methyl-2-naphthyl]-4-hydroxy-5-methoxy-7-methyl-1-naphthyl]-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol
• CHEMBL454272

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	98.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.30%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.63%	91.49%
CHEMBL213	P08588	Beta-1 adrenergic receptor	93.99%	95.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.85%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.43%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.97%	85.14%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	92.44%	97.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.52%	94.45%
CHEMBL4208	P20618	Proteasome component C5	90.39%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.97%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.46%	94.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.33%	91.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.43%	95.89%
CHEMBL2535	P11166	Glucose transporter	87.73%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.69%	89.62%
CHEMBL5747	Q92793	CREB-binding protein	86.25%	95.12%
CHEMBL2056	P21728	Dopamine D1 receptor	85.68%	91.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.92%	89.50%
CHEMBL3438	Q05513	Protein kinase C zeta	84.18%	88.48%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.17%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.02%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.40%	97.25%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.30%	95.34%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.92%	93.40%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.93%	97.21%

Plants that contains it

• Ancistrocladus korupensis

Cross-Links

• PubChem: 10350236
• NPASS: NPC230276
• ChEMBL: CHEMBL454272
• LOTUS: LTS0187682
• wikiData: Q104947125