PlantaeDB Logo
Login Sign-up

Neolymphostin D

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 c60dd385-a86c-4022-8f57-f0e1506b8d1e
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]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H20N4O3/c1-10(2)6-16(25)22-14-8-12(20)18-17-11(9-21-18)7-13(23-19(14)17)15(24)4-5-26-3/h4-5,7-10,20,23H,6H2,1-3H3,(H,22,25)
InChI Key MYPZXALZHHBLKS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C19H20N4O3
Molecular Weight 352.40 g/mol
Exact Mass 352.15354051 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.96
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
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]-3-methylbutanamide
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)-3-methylbutanimidate
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)-3-methylbutanamide
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]-3-methylbutanimidate
RefChem:165277
SCHEMBL2157012
CHEBI:227150

2D Structure

Top
2D Structure of Neolymphostin D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9679 96.79%
Caco-2 + 0.5616 56.16%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4278 42.78%
OATP2B1 inhibitior - 0.8540 85.40%
OATP1B1 inhibitior + 0.8929 89.29%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.8409 84.09%
OCT2 inhibitior - 0.9466 94.66%
BSEP inhibitior + 0.8913 89.13%
P-glycoprotein inhibitior + 0.7117 71.17%
P-glycoprotein substrate + 0.6333 63.33%
CYP3A4 substrate + 0.5997 59.97%
CYP2C9 substrate + 0.5992 59.92%
CYP2D6 substrate - 0.8752 87.52%
CYP3A4 inhibition + 0.6682 66.82%
CYP2C9 inhibition - 0.5347 53.47%
CYP2C19 inhibition + 0.5229 52.29%
CYP2D6 inhibition - 0.8919 89.19%
CYP1A2 inhibition - 0.5458 54.58%
CYP2C8 inhibition + 0.6311 63.11%
CYP inhibitory promiscuity + 0.7593 75.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5481 54.81%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9798 97.98%
Skin irritation - 0.8062 80.62%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3807 38.07%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6835 68.35%
skin sensitisation - 0.8774 87.74%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6221 62.21%
Acute Oral Toxicity (c) III 0.6464 64.64%
Estrogen receptor binding + 0.7400 74.00%
Androgen receptor binding + 0.7752 77.52%
Thyroid receptor binding + 0.6598 65.98%
Glucocorticoid receptor binding + 0.8297 82.97%
Aromatase binding + 0.6353 63.53%
PPAR gamma + 0.7804 78.04%
Honey bee toxicity - 0.8401 84.01%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.6641 66.41%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.52% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 98.46% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.91% 96.09%
CHEMBL2535 P11166 Glucose transporter 94.47% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.73% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 93.61% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.15% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.86% 99.17%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 92.56% 93.24%
CHEMBL2581 P07339 Cathepsin D 91.55% 98.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.36% 92.29%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.28% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.88% 94.45%
CHEMBL4208 P20618 Proteasome component C5 87.49% 90.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.20% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 86.02% 90.20%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.25% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.97% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.19% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.94% 97.21%
CHEMBL1937 Q92769 Histone deacetylase 2 82.83% 94.75%
CHEMBL5994 O00574 C-X-C chemokine receptor type 6 81.88% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.68% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.41% 93.10%

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 139587952
LOTUS LTS0272880
wikiData Q104172175