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8-(15,16-Dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)-14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-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 7a5e9d88-2335-4212-b8bf-70d4437ccab9
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines > Naphthylquinolines
IUPAC Name 8-(15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)-14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene
SMILES (Canonical) COC1=C(C2=C3C(=C1)CCNC3=C(C4=CC=CC=C42)C5=C6C7=C(CCN6)C(=C(C(=C7C8=CC=CC=C85)OC)OC)OC)OC
SMILES (Isomeric) COC1=C(C2=C3C(=C1)CCNC3=C(C4=CC=CC=C42)C5=C6C7=C(CCN6)C(=C(C(=C7C8=CC=CC=C85)OC)OC)OC)OC
InChI InChI=1S/C37H34N2O5/c1-40-25-18-19-14-16-38-32-26(19)30(35(25)42-3)22-12-8-6-10-20(22)27(32)28-21-11-7-9-13-23(21)31-29-24(15-17-39-33(28)29)34(41-2)37(44-5)36(31)43-4/h6-13,18,38-39H,14-17H2,1-5H3
InChI Key DLJJWZKXWXNKDG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H34N2O5
Molecular Weight 586.70 g/mol
Exact Mass 586.24677219 g/mol
Topological Polar Surface Area (TPSA) 70.20 Ų
XlogP 8.40
Atomic LogP (AlogP) 7.95
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(15,16-Dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)-14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9529 95.29%
Caco-2 - 0.5546 55.46%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.4594 45.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9215 92.15%
OATP1B3 inhibitior + 0.9482 94.82%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7361 73.61%
BSEP inhibitior + 0.9890 98.90%
P-glycoprotein inhibitior + 0.9620 96.20%
P-glycoprotein substrate - 0.5798 57.98%
CYP3A4 substrate + 0.6319 63.19%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate + 0.7458 74.58%
CYP3A4 inhibition - 0.6203 62.03%
CYP2C9 inhibition - 0.6732 67.32%
CYP2C19 inhibition - 0.6178 61.78%
CYP2D6 inhibition - 0.8601 86.01%
CYP1A2 inhibition - 0.5794 57.94%
CYP2C8 inhibition + 0.7159 71.59%
CYP inhibitory promiscuity - 0.6139 61.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9532 95.32%
Skin irritation - 0.7634 76.34%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis + 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9690 96.90%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5700 57.00%
skin sensitisation - 0.8953 89.53%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8289 82.89%
Acute Oral Toxicity (c) III 0.5507 55.07%
Estrogen receptor binding + 0.8289 82.89%
Androgen receptor binding + 0.7360 73.60%
Thyroid receptor binding + 0.7577 75.77%
Glucocorticoid receptor binding + 0.8623 86.23%
Aromatase binding + 0.5462 54.62%
PPAR gamma + 0.6864 68.64%
Honey bee toxicity - 0.7936 79.36%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7700 77.00%
Fish aquatic toxicity - 0.7488 74.88%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.05% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.52% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 93.04% 92.98%
CHEMBL240 Q12809 HERG 93.01% 89.76%
CHEMBL2535 P11166 Glucose transporter 91.20% 98.75%
CHEMBL2056 P21728 Dopamine D1 receptor 90.19% 91.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.02% 92.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.49% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.40% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.11% 89.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.89% 96.67%
CHEMBL2581 P07339 Cathepsin D 85.85% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.67% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.34% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.91% 94.45%
CHEMBL4208 P20618 Proteasome component C5 83.83% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.49% 96.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 83.16% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.16% 97.09%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.37% 94.03%

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.
Polyalthia bullata

Cross-Links

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PubChem 15907234
LOTUS LTS0055998
wikiData Q104984400