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Geralcin 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 2f5d4248-c438-4c4c-8848-f0cd822101c2
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name N'-acetyl-N-[(Z)-hex-1-enyl]-3-(5-oxo-2H-furan-4-yl)propanehydrazide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H22N2O4/c1-3-4-5-6-10-17(16-12(2)18)14(19)8-7-13-9-11-21-15(13)20/h6,9-10H,3-5,7-8,11H2,1-2H3,(H,16,18)/b10-6-
InChI Key NMCVRQIONBYWQT-POHAHGRESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22N2O4
Molecular Weight 294.35 g/mol
Exact Mass 294.15795719 g/mol
Topological Polar Surface Area (TPSA) 75.70 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.83
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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CHEMBL2047553

2D Structure

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2D Structure of Geralcin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9665 96.65%
Caco-2 - 0.5342 53.42%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7243 72.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8438 84.38%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5792 57.92%
P-glycoprotein inhibitior - 0.8490 84.90%
P-glycoprotein substrate - 0.6122 61.22%
CYP3A4 substrate + 0.5728 57.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8999 89.99%
CYP3A4 inhibition - 0.8264 82.64%
CYP2C9 inhibition - 0.7119 71.19%
CYP2C19 inhibition - 0.6997 69.97%
CYP2D6 inhibition - 0.8971 89.71%
CYP1A2 inhibition - 0.7789 77.89%
CYP2C8 inhibition - 0.8213 82.13%
CYP inhibitory promiscuity - 0.8983 89.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5826 58.26%
Eye corrosion - 0.9756 97.56%
Eye irritation - 0.9366 93.66%
Skin irritation - 0.7605 76.05%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5970 59.70%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.6877 68.77%
Acute Oral Toxicity (c) III 0.6513 65.13%
Estrogen receptor binding - 0.8165 81.65%
Androgen receptor binding - 0.6156 61.56%
Thyroid receptor binding - 0.5993 59.93%
Glucocorticoid receptor binding - 0.5277 52.77%
Aromatase binding - 0.6680 66.80%
PPAR gamma - 0.5142 51.42%
Honey bee toxicity - 0.9514 95.14%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9872 98.72%

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
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.16% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 94.03% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.11% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.68% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.94% 91.19%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.34% 97.50%

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 66550839
LOTUS LTS0255156
wikiData Q77384789