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Michellamine A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c1c10b23-c11c-4d0a-89fe-82579262626a
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
IUPAC Name (1R,3R)-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]-1,3-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]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)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-/m1/s1
InChI Key GMLBVLXDRNJFGR-MOUTVQLLSA-N
Popularity 31 references in papers

Physical and Chemical Properties

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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

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Michellamine A
Michellamine B
143168-23-4
Michellamine
(1R,3R)-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]-1,3-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)bis(1,2,3,4-tetrahydro-1,3-dimethyl-6,8-isoquinolinediol), (1R,3R,5R,1'R,3'R,5'R)
NSC649324
NSC650898
(1R,3R)-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]-1,3-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)bis[1,2,3,4-tetrahydro-1,3-dimethyl-6,8-isoquinolinediol], (1R,3R,5R,1'R,3'R,5'R)
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Michellamine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Ancistrocladus abbreviatus
Ancistrocladus korupensis

Cross-Links

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PubChem 454909
NPASS NPC40496
ChEMBL CHEMBL295292
LOTUS LTS0270038
wikiData Q6836897