PlantaeDB Logo
Login Sign-up

Dermadin

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 55c8e932-fda0-46cf-aec3-e85f226ff6dc
Taxonomy Organoheterocyclic compounds > Pyrans
IUPAC Name [5-[(E)-2-carboxyethenyl]-6-oxabicyclo[3.1.0]hex-2-en-3-yl]-methanidylideneazanium
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H9NO3/c1-10-6-4-7-9(5-6,13-7)3-2-8(11)12/h1-4,7,10H,5H2,(H,11,12)/b3-2+
InChI Key NJVMOVQPTSVCHR-NSCUHMNNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C9H9NO3
Molecular Weight 179.17 g/mol
Exact Mass 179.058243149 g/mol
Topological Polar Surface Area (TPSA) 63.80 Ų
XlogP 1.10
Atomic LogP (AlogP) -1.29
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
12698-52-1
U-21963
[5-[(E)-2-carboxyethenyl]-6-oxabicyclo[3.1.0]hex-2-en-3-yl]-methanidylideneazanium

2D Structure

Top
2D Structure of Dermadin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8970 89.70%
Caco-2 + 0.6295 62.95%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.4485 44.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9331 93.31%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9526 95.26%
P-glycoprotein inhibitior - 0.9837 98.37%
P-glycoprotein substrate - 0.9623 96.23%
CYP3A4 substrate - 0.5326 53.26%
CYP2C9 substrate - 0.6055 60.55%
CYP2D6 substrate - 0.8686 86.86%
CYP3A4 inhibition - 0.9123 91.23%
CYP2C9 inhibition - 0.8003 80.03%
CYP2C19 inhibition - 0.7762 77.62%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition - 0.7298 72.98%
CYP2C8 inhibition - 0.7405 74.05%
CYP inhibitory promiscuity - 0.9143 91.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5698 56.98%
Eye corrosion - 0.9722 97.22%
Eye irritation + 0.9271 92.71%
Skin irritation - 0.6533 65.33%
Skin corrosion - 0.8786 87.86%
Ames mutagenesis - 0.7044 70.44%
Human Ether-a-go-go-Related Gene inhibition - 0.8571 85.71%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5583 55.83%
skin sensitisation - 0.7602 76.02%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.4606 46.06%
Acute Oral Toxicity (c) III 0.5661 56.61%
Estrogen receptor binding - 0.8695 86.95%
Androgen receptor binding - 0.7479 74.79%
Thyroid receptor binding - 0.7111 71.11%
Glucocorticoid receptor binding - 0.5128 51.28%
Aromatase binding - 0.7315 73.15%
PPAR gamma - 0.6364 63.64%
Honey bee toxicity - 0.8709 87.09%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.8169 81.69%

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 93.69% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 92.98% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.96% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.06% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.60% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.65% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 83.57% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.94% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.53% 96.61%

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 6450224
LOTUS LTS0105318
wikiData Q104396173