2-(17-Methoxy-4,7,13-trioxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,14,16-hexaen-6-yl)propan-2-ol

Details

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Internal ID df86a509-af16-4397-8abb-17765693cf28
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
IUPAC Name 2-(17-methoxy-4,7,13-trioxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,14,16-hexaen-6-yl)propan-2-ol
SMILES (Canonical) CC(C)(C1COC2=C(O1)C=C3C(=C2)C(=C4C=COC4=N3)OC)O
SMILES (Isomeric) CC(C)(C1COC2=C(O1)C=C3C(=C2)C(=C4C=COC4=N3)OC)O
InChI InChI=1S/C17H17NO5/c1-17(2,19)14-8-22-12-6-10-11(7-13(12)23-14)18-16-9(4-5-21-16)15(10)20-3/h4-7,14,19H,8H2,1-3H3
InChI Key OXDIHTWLYDWMMZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H17NO5
Molecular Weight 315.32 g/mol
Exact Mass 315.11067264 g/mol
Topological Polar Surface Area (TPSA) 74.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.90
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(17-Methoxy-4,7,13-trioxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,14,16-hexaen-6-yl)propan-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 - 0.6003 60.03%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6758 67.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9447 94.47%
OATP1B3 inhibitior + 0.9485 94.85%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7585 75.85%
P-glycoprotein inhibitior - 0.8056 80.56%
P-glycoprotein substrate - 0.6888 68.88%
CYP3A4 substrate + 0.5318 53.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7131 71.31%
CYP3A4 inhibition - 0.8787 87.87%
CYP2C9 inhibition - 0.8226 82.26%
CYP2C19 inhibition - 0.8013 80.13%
CYP2D6 inhibition - 0.8958 89.58%
CYP1A2 inhibition + 0.8360 83.60%
CYP2C8 inhibition + 0.5954 59.54%
CYP inhibitory promiscuity - 0.7817 78.17%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5631 56.31%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.7192 71.92%
Skin irritation - 0.8214 82.14%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4029 40.29%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6075 60.75%
skin sensitisation - 0.8256 82.56%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8849 88.49%
Acute Oral Toxicity (c) III 0.6194 61.94%
Estrogen receptor binding + 0.8575 85.75%
Androgen receptor binding + 0.5965 59.65%
Thyroid receptor binding + 0.8421 84.21%
Glucocorticoid receptor binding + 0.8662 86.62%
Aromatase binding + 0.8642 86.42%
PPAR gamma + 0.7910 79.10%
Honey bee toxicity - 0.8635 86.35%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.6124 61.24%

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 96.28% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.04% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.60% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.38% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.02% 95.56%
CHEMBL5747 Q92793 CREB-binding protein 89.77% 95.12%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.66% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.93% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.20% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.00% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.69% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 84.54% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.44% 89.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.22% 80.96%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.38% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.93% 86.33%

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.
Vepris suaveolens

Cross-Links

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PubChem 163015364
LOTUS LTS0252196
wikiData Q105202530