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16-Methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one

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 de988e21-0a62-494c-89b1-06e400ad5a07
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name 16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one
SMILES (Canonical) CN1CCC23C=C(C(=O)C=C2C1CC4=CC5=C(C=C34)OCO5)OC
SMILES (Isomeric) CN1CCC23C=C(C(=O)C=C2C1CC4=CC5=C(C=C34)OCO5)OC
InChI InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3
InChI Key HTAGIZQYGRLQQX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H19NO4
Molecular Weight 325.40 g/mol
Exact Mass 325.13140809 g/mol
Topological Polar Surface Area (TPSA) 48.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 5
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 16-Methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9826 98.26%
Caco-2 + 0.9096 90.96%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4992 49.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9171 91.71%
OATP1B3 inhibitior + 0.9506 95.06%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8377 83.77%
P-glycoprotein inhibitior - 0.7046 70.46%
P-glycoprotein substrate - 0.5304 53.04%
CYP3A4 substrate + 0.6322 63.22%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.7315 73.15%
CYP3A4 inhibition + 0.7128 71.28%
CYP2C9 inhibition - 0.8780 87.80%
CYP2C19 inhibition - 0.8102 81.02%
CYP2D6 inhibition + 0.6156 61.56%
CYP1A2 inhibition - 0.7783 77.83%
CYP2C8 inhibition - 0.8931 89.31%
CYP inhibitory promiscuity - 0.5415 54.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5356 53.56%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9738 97.38%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3982 39.82%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8122 81.22%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6713 67.13%
Acute Oral Toxicity (c) III 0.6303 63.03%
Estrogen receptor binding + 0.7522 75.22%
Androgen receptor binding + 0.5838 58.38%
Thyroid receptor binding + 0.6169 61.69%
Glucocorticoid receptor binding + 0.8035 80.35%
Aromatase binding + 0.5581 55.81%
PPAR gamma + 0.5677 56.77%
Honey bee toxicity - 0.6669 66.69%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9820 98.20%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 99.70% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.78% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.73% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.26% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.59% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.27% 85.14%
CHEMBL4208 P20618 Proteasome component C5 91.17% 90.00%
CHEMBL2581 P07339 Cathepsin D 90.53% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.97% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.32% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.24% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.83% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.72% 82.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.87% 93.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.76% 91.03%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.65% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.26% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.81% 90.24%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.14% 98.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.90% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.72% 94.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.27% 90.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.99% 89.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.67% 99.18%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 81.17% 96.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.78% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.40% 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.
There are no matching plants.

Cross-Links

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PubChem 3462222
LOTUS LTS0171710
wikiData Q105033341