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1-[4,5-dimethoxy-2-(methoxymethyl)phenoxy]-2,10,11-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 7d8af647-7de2-42a6-89b9-5f73a58c7f8a
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 1-[4,5-dimethoxy-2-(methoxymethyl)phenoxy]-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)OC5=CC(=C(C=C5COC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)OC5=CC(=C(C=C5COC)OC)OC)OC
InChI InChI=1S/C30H35NO7/c1-31-11-10-18-13-25(36-6)30(38-22-15-24(35-5)23(34-4)14-19(22)16-32-2)28-26(18)20(31)12-17-8-9-21(33-3)29(37-7)27(17)28/h8-9,13-15,20H,10-12,16H2,1-7H3
InChI Key CXYBYAWSZRGLLP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H35NO7
Molecular Weight 521.60 g/mol
Exact Mass 521.24135246 g/mol
Topological Polar Surface Area (TPSA) 67.80 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[4,5-dimethoxy-2-(methoxymethyl)phenoxy]-2,10,11-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 + 0.9632 96.32%
Caco-2 + 0.7718 77.18%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5282 52.82%
OATP2B1 inhibitior - 0.8662 86.62%
OATP1B1 inhibitior + 0.8945 89.45%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.9883 98.83%
P-glycoprotein inhibitior + 0.9485 94.85%
P-glycoprotein substrate - 0.5130 51.30%
CYP3A4 substrate + 0.6620 66.20%
CYP2C9 substrate - 0.6129 61.29%
CYP2D6 substrate + 0.7742 77.42%
CYP3A4 inhibition - 0.7176 71.76%
CYP2C9 inhibition - 0.9064 90.64%
CYP2C19 inhibition - 0.9275 92.75%
CYP2D6 inhibition - 0.5597 55.97%
CYP1A2 inhibition - 0.7301 73.01%
CYP2C8 inhibition + 0.5397 53.97%
CYP inhibitory promiscuity - 0.8026 80.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6375 63.75%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9439 94.39%
Skin irritation - 0.8009 80.09%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9334 93.34%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6350 63.50%
skin sensitisation - 0.8861 88.61%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8750 87.50%
Acute Oral Toxicity (c) III 0.8119 81.19%
Estrogen receptor binding + 0.7558 75.58%
Androgen receptor binding + 0.6184 61.84%
Thyroid receptor binding + 0.6456 64.56%
Glucocorticoid receptor binding + 0.8263 82.63%
Aromatase binding + 0.6331 63.31%
PPAR gamma + 0.5566 55.66%
Honey bee toxicity - 0.8441 84.41%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
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 99.40% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.79% 93.99%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 94.98% 89.62%
CHEMBL217 P14416 Dopamine D2 receptor 94.75% 95.62%
CHEMBL261 P00915 Carbonic anhydrase I 92.33% 96.76%
CHEMBL5747 Q92793 CREB-binding protein 89.92% 95.12%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.61% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.20% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.09% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.93% 98.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.34% 95.78%
CHEMBL2056 P21728 Dopamine D1 receptor 87.32% 91.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 86.83% 91.43%
CHEMBL4208 P20618 Proteasome component C5 86.69% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.12% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.88% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.61% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.03% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.93% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.69% 97.09%
CHEMBL2535 P11166 Glucose transporter 84.57% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.22% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.04% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.70% 92.94%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.54% 97.31%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 82.04% 96.86%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.66% 92.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.02% 89.50%

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 85261359
LOTUS LTS0185887
wikiData Q104972185