PlantaeDB Logo
Login Sign-up

Piperazinomycin

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 0ede77f8-e234-4eaa-a402-15c764d30fe6
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-ol
SMILES (Canonical) C1C2CNC(CC3=CC(=C(C=C3)O)OC4=CC=C1C=C4)CN2
SMILES (Isomeric) C1[C@H]2CN[C@@H](CC3=CC(=C(C=C3)O)OC4=CC=C1C=C4)CN2
InChI InChI=1S/C18H20N2O2/c21-17-6-3-13-8-15-11-19-14(10-20-15)7-12-1-4-16(5-2-12)22-18(17)9-13/h1-6,9,14-15,19-21H,7-8,10-11H2/t14-,15-/m0/s1
InChI Key UOLONRFQMXQQFB-GJZGRUSLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C18H20N2O2
Molecular Weight 296.40 g/mol
Exact Mass 296.152477885 g/mol
Topological Polar Surface Area (TPSA) 53.50 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.21
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

Top
83858-82-6
(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-ol
DTXSID101003961
13-Oxa-4,20-diazatetracyclo(12.2.2.23,6.18,12)heneicosa-8,10,12(19),14,16,17-hexaen-11-ol, stereoisomer
13-Oxa-4,20-diazatetracyclo[12.2.2.2~3,6~.1~8,12~]henicosa-1(16),8(19),9,11,14,17-hexaen-11-ol

2D Structure

Top
2D Structure of Piperazinomycin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9786 97.86%
Caco-2 + 0.7229 72.29%
Blood Brain Barrier + 0.6879 68.79%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Nucleus 0.5656 56.56%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9542 95.42%
OATP1B3 inhibitior + 0.9571 95.71%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6062 60.62%
P-glycoprotein inhibitior - 0.6425 64.25%
P-glycoprotein substrate - 0.8965 89.65%
CYP3A4 substrate - 0.6047 60.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4904 49.04%
CYP3A4 inhibition - 0.9901 99.01%
CYP2C9 inhibition - 0.9552 95.52%
CYP2C19 inhibition - 0.8459 84.59%
CYP2D6 inhibition + 0.6285 62.85%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.8101 81.01%
CYP inhibitory promiscuity - 0.9678 96.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7129 71.29%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9468 94.68%
Skin irritation - 0.6888 68.88%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7418 74.18%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7845 78.45%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.4579 45.79%
Acute Oral Toxicity (c) III 0.5051 50.51%
Estrogen receptor binding + 0.5463 54.63%
Androgen receptor binding + 0.6022 60.22%
Thyroid receptor binding - 0.4924 49.24%
Glucocorticoid receptor binding - 0.6465 64.65%
Aromatase binding + 0.7468 74.68%
PPAR gamma + 0.7063 70.63%
Honey bee toxicity - 0.8742 87.42%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.7979 79.79%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.99% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.00% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.25% 92.94%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.40% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.26% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.49% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.92% 99.15%
CHEMBL2581 P07339 Cathepsin D 83.75% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.14% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.11% 96.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.83% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.56% 89.00%
CHEMBL2535 P11166 Glucose transporter 80.51% 98.75%

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 196259
LOTUS LTS0116593
wikiData Q82998716