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(1S)-1-[[5-[[(6aR)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-2,4-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-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 e9742946-b67e-48d4-99b7-2cccb7867958
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (1S)-1-[[5-[[(6aR)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-2,4-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
SMILES (Canonical) CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=C(C(=C5)CC6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=C3[C@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=C(C(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC)OC
InChI InChI=1S/C42H50N2O10/c1-43-13-11-24-27(20-35(49-6)40(51-8)38(24)45)28(43)16-23-18-34(32(48-5)21-30(23)46-3)54-33-17-22-15-29-36-25(12-14-44(29)2)39(50-7)42(53-10)41(52-9)37(36)26(22)19-31(33)47-4/h17-21,28-29,45H,11-16H2,1-10H3/t28-,29+/m0/s1
InChI Key BSRLPROUTURBPN-URLMMPGGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H50N2O10
Molecular Weight 742.90 g/mol
Exact Mass 742.34654580 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.78
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S)-1-[[5-[[(6aR)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-2,4-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8128 81.28%
Caco-2 - 0.7570 75.70%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6060 60.60%
OATP2B1 inhibitior - 0.5648 56.48%
OATP1B1 inhibitior + 0.8018 80.18%
OATP1B3 inhibitior + 0.9153 91.53%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9943 99.43%
P-glycoprotein inhibitior + 0.8644 86.44%
P-glycoprotein substrate - 0.6668 66.68%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9129 91.29%
CYP2C9 inhibition - 0.9539 95.39%
CYP2C19 inhibition - 0.9544 95.44%
CYP2D6 inhibition - 0.8495 84.95%
CYP1A2 inhibition - 0.8860 88.60%
CYP2C8 inhibition + 0.7494 74.94%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6804 68.04%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.7778 77.78%
Skin corrosion - 0.9446 94.46%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8753 87.53%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6049 60.49%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8927 89.27%
Acute Oral Toxicity (c) III 0.7264 72.64%
Estrogen receptor binding + 0.8147 81.47%
Androgen receptor binding + 0.6929 69.29%
Thyroid receptor binding + 0.6225 62.25%
Glucocorticoid receptor binding + 0.8198 81.98%
Aromatase binding + 0.7457 74.57%
PPAR gamma + 0.7271 72.71%
Honey bee toxicity - 0.7980 79.80%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8555 85.55%

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 99.37% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.84% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 97.74% 95.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 97.29% 91.79%
CHEMBL2581 P07339 Cathepsin D 95.24% 98.95%
CHEMBL2056 P21728 Dopamine D1 receptor 95.15% 91.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.69% 91.11%
CHEMBL4208 P20618 Proteasome component C5 91.85% 90.00%
CHEMBL5747 Q92793 CREB-binding protein 91.49% 95.12%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.28% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.16% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.26% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.08% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.40% 91.03%
CHEMBL3438 Q05513 Protein kinase C zeta 88.74% 88.48%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.15% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.13% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.97% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.52% 89.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.48% 92.94%
CHEMBL2535 P11166 Glucose transporter 85.19% 98.75%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 84.53% 92.38%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.42% 82.38%
CHEMBL3474 P14555 Phospholipase A2 group IIA 82.18% 94.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.07% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.35% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.96% 95.56%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 80.03% 96.86%

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 przewalskii

Cross-Links

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PubChem 162889940
LOTUS LTS0019983
wikiData Q105326519