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(+)-Malekulatine

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 7a965442-6756-4869-a8e4-986e73207a23
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name (1S)-1-[[2-[[(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-4,5-dimethoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILES (Canonical) CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC4=CC(=C(C=C4CC5C6=CC(=C(C=C6CCN5C)OC)O)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC4=CC(=C(C=C4C[C@H]5C6=CC(=C(C=C6CCN5C)OC)O)OC)OC)OC
InChI InChI=1S/C39H46N2O8/c1-40-12-11-25-18-37(47-6)39(21-28(25)29(40)14-23-8-9-33(44-3)31(42)15-23)49-34-22-38(48-7)36(46-5)19-26(34)16-30-27-20-32(43)35(45-4)17-24(27)10-13-41(30)2/h8-9,15,17-22,29-30,42-43H,10-14,16H2,1-7H3/t29-,30-/m0/s1
InChI Key LZUAWASJLVYVGM-KYJUHHDHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H46N2O8
Molecular Weight 670.80 g/mol
Exact Mass 670.32541643 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.48
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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CHEMBL504018

2D Structure

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2D Structure of (+)-Malekulatine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6742 67.42%
Caco-2 - 0.7338 73.38%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6081 60.81%
OATP2B1 inhibitior - 0.5656 56.56%
OATP1B1 inhibitior + 0.9037 90.37%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9932 99.32%
P-glycoprotein inhibitior + 0.9056 90.56%
P-glycoprotein substrate - 0.5433 54.33%
CYP3A4 substrate + 0.6673 66.73%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9536 95.36%
CYP2C9 inhibition - 0.9588 95.88%
CYP2C19 inhibition - 0.9543 95.43%
CYP2D6 inhibition - 0.8413 84.13%
CYP1A2 inhibition - 0.8331 83.31%
CYP2C8 inhibition + 0.6162 61.62%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6647 66.47%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9220 92.20%
Skin irritation - 0.7834 78.34%
Skin corrosion - 0.9484 94.84%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8761 87.61%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7423 74.23%
skin sensitisation - 0.9010 90.10%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8558 85.58%
Acute Oral Toxicity (c) III 0.7431 74.31%
Estrogen receptor binding + 0.8039 80.39%
Androgen receptor binding + 0.6597 65.97%
Thyroid receptor binding + 0.6241 62.41%
Glucocorticoid receptor binding + 0.8363 83.63%
Aromatase binding + 0.6688 66.88%
PPAR gamma + 0.7078 70.78%
Honey bee toxicity - 0.8165 81.65%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.8288 82.88%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.43% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.95% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.51% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.39% 95.89%
CHEMBL261 P00915 Carbonic anhydrase I 91.63% 96.76%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.49% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.22% 94.00%
CHEMBL2535 P11166 Glucose transporter 89.45% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.26% 92.62%
CHEMBL4208 P20618 Proteasome component C5 89.20% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.55% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.89% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.87% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.95% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.72% 95.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.29% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 85.83% 91.79%
CHEMBL2056 P21728 Dopamine D1 receptor 85.64% 91.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.60% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.58% 95.17%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.37% 90.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.90% 93.40%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.63% 91.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.60% 97.25%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.39% 89.62%
CHEMBL1951 P21397 Monoamine oxidase A 80.13% 91.49%

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.
Hernandia nymphaeifolia
Hernandia sonora

Cross-Links

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PubChem 10439456
LOTUS LTS0266748
wikiData Q105160128