1-(7-Methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-11-yl)ethanone

Details

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Internal ID fe39e270-75ff-4ce1-8ec8-b5381615d220
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 1-(7-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-11-yl)ethanone
SMILES (Canonical) CC(=O)N1CCC2=C3C1CC4=CC=CC=C4C3=C5C(=C2OC)OCO5
SMILES (Isomeric) CC(=O)N1CCC2=C3C1CC4=CC=CC=C4C3=C5C(=C2OC)OCO5
InChI InChI=1S/C20H19NO4/c1-11(22)21-8-7-14-16-15(21)9-12-5-3-4-6-13(12)17(16)19-20(18(14)23-2)25-10-24-19/h3-6,15H,7-10H2,1-2H3
InChI Key VLRJLXGQZGIYLP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H19NO4
Molecular Weight 337.40 g/mol
Exact Mass 337.13140809 g/mol
Topological Polar Surface Area (TPSA) 48.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(7-Methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-11-yl)ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9567 95.67%
Caco-2 + 0.9226 92.26%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4287 42.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9237 92.37%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9053 90.53%
P-glycoprotein inhibitior - 0.6111 61.11%
P-glycoprotein substrate - 0.6490 64.90%
CYP3A4 substrate + 0.6487 64.87%
CYP2C9 substrate + 0.5918 59.18%
CYP2D6 substrate - 0.7878 78.78%
CYP3A4 inhibition + 0.6878 68.78%
CYP2C9 inhibition - 0.6494 64.94%
CYP2C19 inhibition + 0.6137 61.37%
CYP2D6 inhibition - 0.5593 55.93%
CYP1A2 inhibition + 0.6343 63.43%
CYP2C8 inhibition - 0.7346 73.46%
CYP inhibitory promiscuity + 0.6905 69.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6308 63.08%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9758 97.58%
Skin irritation - 0.8128 81.28%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6739 67.39%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8715 87.15%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5298 52.98%
Acute Oral Toxicity (c) III 0.7530 75.30%
Estrogen receptor binding + 0.6278 62.78%
Androgen receptor binding + 0.6504 65.04%
Thyroid receptor binding - 0.5820 58.20%
Glucocorticoid receptor binding + 0.8460 84.60%
Aromatase binding - 0.8532 85.32%
PPAR gamma + 0.5889 58.89%
Honey bee toxicity - 0.8633 86.33%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5545 55.45%
Fish aquatic toxicity + 0.8964 89.64%

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 98.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.04% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.65% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 92.03% 91.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.81% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.25% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.36% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.27% 99.23%
CHEMBL2535 P11166 Glucose transporter 85.85% 98.75%
CHEMBL5028 O14672 ADAM10 85.06% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.99% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 84.04% 83.82%
CHEMBL4208 P20618 Proteasome component C5 82.02% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.01% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.55% 96.95%

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.
Artabotrys hexapetalus
Magnolia kachirachirai

Cross-Links

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PubChem 10382432
LOTUS LTS0193724
wikiData Q105288617