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6-methoxy-2-methyl-1-[[4-[(14,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-6-yl)oxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-ol

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 d9339cda-b1db-4564-957a-712228f1723a
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 6-methoxy-2-methyl-1-[[4-[(14,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-6-yl)oxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H40N2O6/c1-39-16-14-23-19-33(42-3)31(41)21-27(23)29(39)18-22-10-12-24(13-11-22)46-32-9-7-8-25-28(32)20-30-34-26(15-17-40(30)2)36(43-4)38(45-6)37(44-5)35(25)34/h7-13,19-21,29,41H,14-18H2,1-6H3
InChI Key KAYJMBNCFOBTHX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H40N2O6
Molecular Weight 620.70 g/mol
Exact Mass 620.28863700 g/mol
Topological Polar Surface Area (TPSA) 72.90 Ų
XlogP 7.20
Atomic LogP (AlogP) 7.29
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-methoxy-2-methyl-1-[[4-[(14,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-6-yl)oxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8577 85.77%
Caco-2 - 0.7133 71.33%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5639 56.39%
OATP2B1 inhibitior - 0.6993 69.93%
OATP1B1 inhibitior + 0.8860 88.60%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9882 98.82%
P-glycoprotein inhibitior + 0.9364 93.64%
P-glycoprotein substrate + 0.6696 66.96%
CYP3A4 substrate + 0.7414 74.14%
CYP2C9 substrate + 0.8229 82.29%
CYP2D6 substrate + 0.7297 72.97%
CYP3A4 inhibition - 0.8487 84.87%
CYP2C9 inhibition - 0.9556 95.56%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.7515 75.15%
CYP1A2 inhibition - 0.8548 85.48%
CYP2C8 inhibition + 0.8123 81.23%
CYP inhibitory promiscuity - 0.9255 92.55%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6646 66.46%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9293 92.93%
Skin irritation - 0.7948 79.48%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8966 89.66%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.7449 74.49%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8288 82.88%
Acute Oral Toxicity (c) III 0.8127 81.27%
Estrogen receptor binding + 0.8405 84.05%
Androgen receptor binding + 0.7750 77.50%
Thyroid receptor binding + 0.6567 65.67%
Glucocorticoid receptor binding + 0.8401 84.01%
Aromatase binding + 0.6479 64.79%
PPAR gamma + 0.7705 77.05%
Honey bee toxicity - 0.7501 75.01%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.8660 86.60%

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 99.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.59% 98.95%
CHEMBL2535 P11166 Glucose transporter 96.16% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.13% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.48% 95.17%
CHEMBL2056 P21728 Dopamine D1 receptor 95.42% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.41% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.14% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 94.72% 95.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.66% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.31% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.04% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.01% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.77% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.41% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.35% 92.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.57% 97.25%
CHEMBL4208 P20618 Proteasome component C5 89.23% 90.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.69% 92.67%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 86.92% 93.65%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.88% 91.79%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.52% 90.95%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.14% 99.18%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.97% 95.34%
CHEMBL3438 Q05513 Protein kinase C zeta 84.46% 88.48%
CHEMBL205 P00918 Carbonic anhydrase II 84.35% 98.44%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.15% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 82.83% 93.31%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.02% 99.15%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.38% 96.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.64% 97.09%
CHEMBL2319 P06870 Kallikrein 1 80.33% 90.95%

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.
Thalictrum cultratum

Cross-Links

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PubChem 101216513
LOTUS LTS0086488
wikiData Q105138034