PlantaeDB Logo
Login Sign-up

Lumpidin

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 229c6057-65f6-4dd9-854a-dddd34a48544
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3S,6S)-3-benzyl-6-[[(8R,9S,15S)-8-hydroxy-16-oxo-1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6-trien-8-yl]methyl]piperazine-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H28N4O4/c31-22-18(14-16-8-2-1-3-9-16)27-23(32)19(28-22)15-26(34)17-10-4-5-11-20(17)30-24(33)21-12-6-7-13-29(21)25(26)30/h1-5,8-11,18-19,21,25,34H,6-7,12-15H2,(H,27,32)(H,28,31)/t18-,19-,21-,25-,26+/m0/s1
InChI Key KIHWARSSTBXZDE-MYKUUNQBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H28N4O4
Molecular Weight 460.50 g/mol
Exact Mass 460.21105539 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.03
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
(3S,6S)-3-benzyl-6-(((8R,9S,15S)-8-hydroxy-16-oxo-1,10-diazatetracyclo(7.7.0.02,7.010,15)hexadeca-2,4,6-trien-8-yl)methyl)piperazine-2,5-dione
(3S,6S)-3-benzyl-6-[[(8R,9S,15S)-8-hydroxy-16-oxo-1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6-trien-8-yl]methyl]piperazine-2,5-dione
RefChem:154301
CHEBI:199767

2D Structure

Top
2D Structure of Lumpidin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7668 76.68%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8076 80.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9049 90.49%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6926 69.26%
P-glycoprotein inhibitior + 0.7512 75.12%
P-glycoprotein substrate + 0.6286 62.86%
CYP3A4 substrate + 0.6163 61.63%
CYP2C9 substrate - 0.8070 80.70%
CYP2D6 substrate - 0.7917 79.17%
CYP3A4 inhibition - 0.9354 93.54%
CYP2C9 inhibition - 0.6887 68.87%
CYP2C19 inhibition - 0.7699 76.99%
CYP2D6 inhibition - 0.8160 81.60%
CYP1A2 inhibition - 0.8765 87.65%
CYP2C8 inhibition - 0.6855 68.55%
CYP inhibitory promiscuity - 0.8906 89.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6723 67.23%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9812 98.12%
Skin irritation - 0.7873 78.73%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4302 43.02%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.5767 57.67%
skin sensitisation - 0.8744 87.44%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6266 62.66%
Acute Oral Toxicity (c) III 0.5696 56.96%
Estrogen receptor binding + 0.6697 66.97%
Androgen receptor binding + 0.7043 70.43%
Thyroid receptor binding - 0.6541 65.41%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.5734 57.34%
PPAR gamma + 0.7468 74.68%
Honey bee toxicity - 0.9277 92.77%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.3709 37.09%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.15% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.14% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.64% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.45% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.77% 94.62%
CHEMBL217 P14416 Dopamine D2 receptor 89.59% 95.62%
CHEMBL1902 P62942 FK506-binding protein 1A 88.97% 97.05%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.49% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.31% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.93% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.51% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.25% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.90% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 84.21% 95.93%
CHEMBL2327 P21452 Neurokinin 2 receptor 83.18% 98.89%
CHEMBL221 P23219 Cyclooxygenase-1 83.00% 90.17%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.43% 96.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.87% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.14% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.59% 91.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.15% 92.67%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.10% 93.04%
CHEMBL238 Q01959 Dopamine transporter 80.04% 95.88%

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 101150158
LOTUS LTS0261325
wikiData Q75067747