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Neolymphostin B

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 abc3af8f-f982-4fc6-8871-ba5a2a43bed6
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
IUPAC Name N-[11-imino-6-(3-methoxyprop-2-enoyl)-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-9-yl]propanamide
SMILES (Canonical) CCC(=O)NC1=CC(=N)C2=NC=C3C2=C1NC(=C3)C(=O)C=COC
SMILES (Isomeric) CCC(=O)NC1=CC(=N)C2=NC=C3C2=C1NC(=C3)C(=O)C=COC
InChI InChI=1S/C17H16N4O3/c1-3-14(23)20-12-7-10(18)16-15-9(8-19-16)6-11(21-17(12)15)13(22)4-5-24-2/h4-8,18,21H,3H2,1-2H3,(H,20,23)
InChI Key XYNRTRHNQGKROF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H16N4O3
Molecular Weight 324.33 g/mol
Exact Mass 324.12224039 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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N-[11-imino-6-(3-methoxyprop-2-enoyl)-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-9-yl]propanamide
N-(11-Imino-6-(3-methoxyprop-2-enoyl)-2,7-diazatricyclo(6.3.1.0,)dodeca-1,3,5,8(12),9-pentaen-9-yl)propanimidate
N-(11-imino-6-(3-methoxyprop-2-enoyl)-2,7-diazatricyclo(6.3.1.04,12)dodeca-1,3,5,8(12),9-pentaen-9-yl)propanamide
N-[11-Imino-6-(3-methoxyprop-2-enoyl)-2,7-diazatricyclo[6.3.1.0,]dodeca-1,3,5,8(12),9-pentaen-9-yl]propanimidate
RefChem:165276
SCHEMBL2156517
SCHEMBL31094296
CHEBI:210505

2D Structure

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2D Structure of Neolymphostin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9702 97.02%
Caco-2 - 0.5178 51.78%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4265 42.65%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.9061 90.61%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.9466 94.66%
BSEP inhibitior + 0.8406 84.06%
P-glycoprotein inhibitior + 0.6147 61.47%
P-glycoprotein substrate + 0.5833 58.33%
CYP3A4 substrate + 0.5910 59.10%
CYP2C9 substrate + 0.5923 59.23%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition + 0.7411 74.11%
CYP2C9 inhibition + 0.5118 51.18%
CYP2C19 inhibition - 0.5124 51.24%
CYP2D6 inhibition - 0.8911 89.11%
CYP1A2 inhibition + 0.5177 51.77%
CYP2C8 inhibition + 0.7903 79.03%
CYP inhibitory promiscuity + 0.8380 83.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5646 56.46%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9749 97.49%
Skin irritation - 0.8079 80.79%
Skin corrosion - 0.9455 94.55%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6528 65.28%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6335 63.35%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7448 74.48%
Acute Oral Toxicity (c) III 0.6542 65.42%
Estrogen receptor binding + 0.8469 84.69%
Androgen receptor binding + 0.7116 71.16%
Thyroid receptor binding + 0.7042 70.42%
Glucocorticoid receptor binding + 0.8172 81.72%
Aromatase binding + 0.7003 70.03%
PPAR gamma + 0.8538 85.38%
Honey bee toxicity - 0.8559 85.59%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.5480 54.80%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.87% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 98.57% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.63% 96.09%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 93.47% 93.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.02% 91.11%
CHEMBL2535 P11166 Glucose transporter 92.99% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.82% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 91.93% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.19% 96.00%
CHEMBL4208 P20618 Proteasome component C5 90.02% 90.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.45% 92.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.58% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.53% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.31% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.75% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.85% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.53% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.99% 98.59%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.71% 94.42%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.34% 95.71%
CHEMBL1781 P11387 DNA topoisomerase I 81.97% 97.00%
CHEMBL5994 O00574 C-X-C chemokine receptor type 6 81.88% 90.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.67% 85.30%
CHEMBL221 P23219 Cyclooxygenase-1 80.18% 90.17%

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 139588266
LOTUS LTS0012559
wikiData Q104201462