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[(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate

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 a784ed7c-b196-4032-ba2d-16dd689b4d96
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate
SMILES (Canonical) CC(=O)OC1=C(C=C2CCN(C(C2=C1)CC3=CC(=C(C=C3)OC)OC4=CC(=C(C5=C4CC6C7=C5C(=C(C=C7CCN6C)OC)OC)OC(=O)C)OC)C)OC
SMILES (Isomeric) CC(=O)OC1=C(C=C2CCN([C@H](C2=C1)CC3=CC(=C(C=C3)OC)OC4=CC(=C(C5=C4C[C@H]6C7=C5C(=C(C=C7CCN6C)OC)OC)OC(=O)C)OC)C)OC
InChI InChI=1S/C43H48N2O10/c1-23(46)53-36-21-28-26(18-34(36)49-6)12-14-44(3)30(28)16-25-10-11-32(48-5)35(17-25)55-33-22-38(51-8)43(54-24(2)47)40-29(33)20-31-39-27(13-15-45(31)4)19-37(50-7)42(52-9)41(39)40/h10-11,17-19,21-22,30-31H,12-16,20H2,1-9H3/t30-,31-/m0/s1
InChI Key JPDSPHUAHNLFAY-CONSDPRKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H48N2O10
Molecular Weight 752.80 g/mol
Exact Mass 752.33089573 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.90
H-Bond Acceptor 12
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 [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8274 82.74%
Caco-2 - 0.7522 75.22%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6531 65.31%
OATP2B1 inhibitior - 0.6980 69.80%
OATP1B1 inhibitior + 0.9002 90.02%
OATP1B3 inhibitior + 0.9095 90.95%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9926 99.26%
P-glycoprotein inhibitior + 0.9183 91.83%
P-glycoprotein substrate + 0.5454 54.54%
CYP3A4 substrate + 0.7330 73.30%
CYP2C9 substrate - 0.7928 79.28%
CYP2D6 substrate + 0.4873 48.73%
CYP3A4 inhibition - 0.9245 92.45%
CYP2C9 inhibition - 0.9594 95.94%
CYP2C19 inhibition - 0.9487 94.87%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition - 0.7914 79.14%
CYP2C8 inhibition + 0.7488 74.88%
CYP inhibitory promiscuity - 0.9444 94.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6111 61.11%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.8117 81.17%
Skin corrosion - 0.9604 96.04%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8199 81.99%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9147 91.47%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8682 86.82%
Acute Oral Toxicity (c) III 0.8083 80.83%
Estrogen receptor binding + 0.8054 80.54%
Androgen receptor binding + 0.7481 74.81%
Thyroid receptor binding + 0.5849 58.49%
Glucocorticoid receptor binding + 0.8589 85.89%
Aromatase binding + 0.6809 68.09%
PPAR gamma + 0.7233 72.33%
Honey bee toxicity - 0.7403 74.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5193 51.93%
Fish aquatic toxicity + 0.9530 95.30%

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 99.62% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.18% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 97.53% 95.62%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 97.22% 83.82%
CHEMBL261 P00915 Carbonic anhydrase I 93.94% 96.76%
CHEMBL2535 P11166 Glucose transporter 93.73% 98.75%
CHEMBL2056 P21728 Dopamine D1 receptor 92.50% 91.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.93% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.76% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.90% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.73% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.53% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.30% 89.50%
CHEMBL3474 P14555 Phospholipase A2 group IIA 87.87% 94.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.31% 94.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.47% 90.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.55% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.03% 97.25%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 83.89% 89.76%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.64% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.35% 93.99%
CHEMBL5747 Q92793 CREB-binding protein 82.93% 95.12%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.82% 92.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.25% 91.11%

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 23243644
LOTUS LTS0005060
wikiData Q105132678