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(6aS)-8-[5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-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 5bb03845-14dd-49f1-bebb-4728d611dec2
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (6aS)-8-[5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H46N2O9/c1-41-13-11-22-17-31(46-4)28(43)19-24(22)26(41)15-21-9-10-29(45-3)32(16-21)51-30-20-33(47-5)37(44)35-25(30)18-27-34-23(12-14-42(27)2)38(48-6)40(50-8)39(49-7)36(34)35/h9-10,16-17,19-20,26-27,43-44H,11-15,18H2,1-8H3/t26-,27-/m0/s1
InChI Key OHRAOGOGUKPFCC-SVBPBHIXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H46N2O9
Molecular Weight 698.80 g/mol
Exact Mass 698.32033105 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.47
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6aS)-8-[5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5972 59.72%
Caco-2 - 0.7396 73.96%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6006 60.06%
OATP2B1 inhibitior + 0.5706 57.06%
OATP1B1 inhibitior + 0.8767 87.67%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9914 99.14%
P-glycoprotein inhibitior + 0.8723 87.23%
P-glycoprotein substrate + 0.6287 62.87%
CYP3A4 substrate + 0.7240 72.40%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9406 94.06%
CYP2C9 inhibition - 0.9648 96.48%
CYP2C19 inhibition - 0.9470 94.70%
CYP2D6 inhibition - 0.8632 86.32%
CYP1A2 inhibition - 0.8551 85.51%
CYP2C8 inhibition + 0.7829 78.29%
CYP inhibitory promiscuity - 0.9397 93.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8189 81.89%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9623 96.23%
Acute Oral Toxicity (c) III 0.7223 72.23%
Estrogen receptor binding + 0.8037 80.37%
Androgen receptor binding + 0.6758 67.58%
Thyroid receptor binding + 0.6011 60.11%
Glucocorticoid receptor binding + 0.8117 81.17%
Aromatase binding + 0.7082 70.82%
PPAR gamma + 0.7370 73.70%
Honey bee toxicity - 0.7965 79.65%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8442 84.42%

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 99.59% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.11% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 98.40% 95.62%
CHEMBL2581 P07339 Cathepsin D 97.19% 98.95%
CHEMBL2056 P21728 Dopamine D1 receptor 94.92% 91.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.84% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.68% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.65% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.74% 86.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.70% 95.34%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.10% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.36% 94.45%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.81% 91.79%
CHEMBL261 P00915 Carbonic anhydrase I 89.84% 96.76%
CHEMBL4208 P20618 Proteasome component C5 87.89% 90.00%
CHEMBL2535 P11166 Glucose transporter 87.55% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.21% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.04% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.96% 99.17%
CHEMBL5747 Q92793 CREB-binding protein 86.36% 95.12%
CHEMBL3474 P14555 Phospholipase A2 group IIA 86.26% 94.05%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.58% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.52% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.20% 89.50%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.79% 92.68%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.38% 90.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.97% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.72% 95.56%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.32% 93.65%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.95% 89.62%

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 urbaini

Cross-Links

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PubChem 21581050
LOTUS LTS0106279
wikiData Q105204592