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8-(15,16-Dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene

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 0700adf7-70c2-4f32-bd33-6279c038c974
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines > Naphthylquinolines
IUPAC Name 8-(15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H36N2O4/c1-39-17-15-21-19-27(41-3)37(43-5)33-25-13-9-7-11-23(25)31(35(39)29(21)33)32-24-12-8-10-14-26(24)34-30-22(16-18-40(2)36(30)32)20-28(42-4)38(34)44-6/h7-14,19-20H,15-18H2,1-6H3
InChI Key ZKVMWEKXJVMXAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H36N2O4
Molecular Weight 584.70 g/mol
Exact Mass 584.26750763 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.99
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(15,16-Dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9578 95.78%
Caco-2 + 0.5839 58.39%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.5408 54.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9339 93.39%
OATP1B3 inhibitior + 0.9495 94.95%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9718 97.18%
P-glycoprotein inhibitior + 0.9624 96.24%
P-glycoprotein substrate - 0.6051 60.51%
CYP3A4 substrate + 0.5995 59.95%
CYP2C9 substrate + 0.7753 77.53%
CYP2D6 substrate + 0.7550 75.50%
CYP3A4 inhibition + 0.7162 71.62%
CYP2C9 inhibition - 0.6128 61.28%
CYP2C19 inhibition - 0.7060 70.60%
CYP2D6 inhibition - 0.6510 65.10%
CYP1A2 inhibition - 0.5333 53.33%
CYP2C8 inhibition - 0.5908 59.08%
CYP inhibitory promiscuity - 0.7833 78.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5915 59.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9251 92.51%
Skin irritation - 0.7524 75.24%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis + 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9490 94.90%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9034 90.34%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9045 90.45%
Acute Oral Toxicity (c) III 0.7938 79.38%
Estrogen receptor binding + 0.7422 74.22%
Androgen receptor binding + 0.7651 76.51%
Thyroid receptor binding + 0.7223 72.23%
Glucocorticoid receptor binding + 0.8106 81.06%
Aromatase binding + 0.5679 56.79%
PPAR gamma + 0.5590 55.90%
Honey bee toxicity - 0.8905 89.05%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.9000 90.00%
Fish aquatic toxicity + 0.7470 74.70%

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.15% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.03% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.02% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.60% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 93.97% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.01% 86.33%
CHEMBL2056 P21728 Dopamine D1 receptor 92.37% 91.00%
CHEMBL4208 P20618 Proteasome component C5 91.01% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.52% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.22% 92.67%
CHEMBL2581 P07339 Cathepsin D 87.62% 98.95%
CHEMBL2535 P11166 Glucose transporter 87.35% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.19% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.92% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.36% 93.65%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.13% 96.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.79% 92.62%
CHEMBL217 P14416 Dopamine D2 receptor 80.72% 95.62%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 80.69% 95.70%
CHEMBL240 Q12809 HERG 80.33% 89.76%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.13% 100.00%

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.
Piptostigma fugax

Cross-Links

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PubChem 13992205
LOTUS LTS0011129
wikiData Q105378765