PlantaeDB Logo
Login Sign-up

16-Methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-17-ol

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

Top
Internal ID e3dec358-057d-4571-939a-0b424c6bc835
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-17-ol
SMILES (Canonical) CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)O)OC)OCO3
SMILES (Isomeric) CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)O)OC)OCO3
InChI InChI=1S/C19H19NO4/c1-20-4-3-10-6-16-19(24-9-23-16)18-12-8-14(21)15(22-2)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3
InChI Key JCAGCHGPDTYNCD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C19H19NO4
Molecular Weight 325.40 g/mol
Exact Mass 325.13140809 g/mol
Topological Polar Surface Area (TPSA) 51.20 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.88
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 16-Methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-17-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9327 93.27%
Caco-2 + 0.8990 89.90%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4444 44.44%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.9153 91.53%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5140 51.40%
P-glycoprotein inhibitior - 0.8346 83.46%
P-glycoprotein substrate - 0.7184 71.84%
CYP3A4 substrate + 0.6290 62.90%
CYP2C9 substrate - 0.6106 61.06%
CYP2D6 substrate + 0.6924 69.24%
CYP3A4 inhibition + 0.5887 58.87%
CYP2C9 inhibition - 0.8908 89.08%
CYP2C19 inhibition + 0.6242 62.42%
CYP2D6 inhibition + 0.8177 81.77%
CYP1A2 inhibition + 0.5485 54.85%
CYP2C8 inhibition - 0.7464 74.64%
CYP inhibitory promiscuity - 0.6472 64.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6205 62.05%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9554 95.54%
Skin irritation - 0.7863 78.63%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis + 0.7846 78.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3894 38.94%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.8074 80.74%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7721 77.21%
Acute Oral Toxicity (c) III 0.7478 74.78%
Estrogen receptor binding + 0.7054 70.54%
Androgen receptor binding - 0.5884 58.84%
Thyroid receptor binding + 0.5885 58.85%
Glucocorticoid receptor binding + 0.7769 77.69%
Aromatase binding + 0.5607 56.07%
PPAR gamma + 0.7559 75.59%
Honey bee toxicity - 0.8145 81.45%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9183 91.83%

Targets

Top

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 98.84% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.25% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.27% 91.11%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.53% 91.79%
CHEMBL2581 P07339 Cathepsin D 93.19% 98.95%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 93.14% 82.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.85% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 92.05% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 91.12% 95.62%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 90.69% 96.86%
CHEMBL3438 Q05513 Protein kinase C zeta 90.63% 88.48%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.15% 93.40%
CHEMBL4208 P20618 Proteasome component C5 89.18% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.14% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.08% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.43% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.39% 89.62%
CHEMBL261 P00915 Carbonic anhydrase I 87.48% 96.76%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.09% 95.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.03% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.96% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.70% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.61% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.33% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.19% 82.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.10% 93.99%
CHEMBL5747 Q92793 CREB-binding protein 82.96% 95.12%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.48% 90.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.25% 91.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.98% 89.50%
CHEMBL2535 P11166 Glucose transporter 81.02% 98.75%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 12305137
LOTUS LTS0040905
wikiData Q105124677