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(6aS)-11-[2-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

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 2d70b1ee-abeb-44e1-bab4-0be012b9a38b
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (6aS)-11-[2-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H48N2O8/c1-42-14-12-23-18-32(45-4)34(47-6)21-27(23)28(42)17-26-20-33(46-5)35(48-7)22-31(26)51-41-30(44-3)11-10-24-16-29-37-25(13-15-43(29)2)19-36(49-8)40(50-9)39(37)38(24)41/h10-11,18-22,28-29H,12-17H2,1-9H3/t28-,29+/m1/s1
InChI Key CGBZTBVMBAQHHC-WDYNHAJCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H48N2O8
Molecular Weight 696.80 g/mol
Exact Mass 696.34106649 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 6.70
Atomic LogP (AlogP) 7.06
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6aS)-11-[2-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9391 93.91%
Caco-2 - 0.5551 55.51%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5812 58.12%
OATP2B1 inhibitior - 0.7082 70.82%
OATP1B1 inhibitior + 0.8794 87.94%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9967 99.67%
P-glycoprotein inhibitior + 0.9304 93.04%
P-glycoprotein substrate - 0.7471 74.71%
CYP3A4 substrate + 0.6935 69.35%
CYP2C9 substrate + 0.7825 78.25%
CYP2D6 substrate + 0.8198 81.98%
CYP3A4 inhibition - 0.8912 89.12%
CYP2C9 inhibition - 0.9707 97.07%
CYP2C19 inhibition - 0.9692 96.92%
CYP2D6 inhibition - 0.8329 83.29%
CYP1A2 inhibition - 0.9159 91.59%
CYP2C8 inhibition + 0.6189 61.89%
CYP inhibitory promiscuity - 0.9166 91.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6460 64.60%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9291 92.91%
Skin irritation - 0.7906 79.06%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9415 94.15%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6975 69.75%
skin sensitisation - 0.9046 90.46%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7361 73.61%
Acute Oral Toxicity (c) III 0.8007 80.07%
Estrogen receptor binding + 0.6950 69.50%
Androgen receptor binding + 0.7662 76.62%
Thyroid receptor binding + 0.6136 61.36%
Glucocorticoid receptor binding + 0.8618 86.18%
Aromatase binding + 0.6568 65.68%
PPAR gamma + 0.6406 64.06%
Honey bee toxicity - 0.8119 81.19%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8400 84.00%

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 99.29% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.02% 93.99%
CHEMBL261 P00915 Carbonic anhydrase I 97.44% 96.76%
CHEMBL217 P14416 Dopamine D2 receptor 96.88% 95.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.73% 85.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 94.54% 89.62%
CHEMBL2056 P21728 Dopamine D1 receptor 92.83% 91.00%
CHEMBL2581 P07339 Cathepsin D 91.51% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.71% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.58% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.89% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.87% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.73% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.59% 95.56%
CHEMBL2535 P11166 Glucose transporter 86.49% 98.75%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.88% 96.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.97% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.81% 89.50%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.75% 91.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.63% 97.09%
CHEMBL5747 Q92793 CREB-binding protein 83.47% 95.12%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.45% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.05% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.04% 91.03%
CHEMBL3438 Q05513 Protein kinase C zeta 81.14% 88.48%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.10% 94.03%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.54% 95.78%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.23% 93.40%

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 dasycarpum

Cross-Links

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PubChem 163015075
LOTUS LTS0152133
wikiData Q104957464