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Eutypellin 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 ce46b717-ecc4-43c0-8a93-df4f5fb5692f
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (3E,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H14O5/c12-6-2-1-4-8-10(14)9(5-3-7-13)16-11(8)15/h1-5,9-10,12-14H,6-7H2/b2-1+,5-3+,8-4+/t9-,10+/m1/s1
InChI Key IKZVKSMJMBFFAC-ISKCKYDESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O5
Molecular Weight 226.23 g/mol
Exact Mass 226.08412354 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.70
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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CHEMBL1077665

2D Structure

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2D Structure of Eutypellin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9261 92.61%
Caco-2 - 0.5510 55.10%
Blood Brain Barrier + 0.7178 71.78%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.7042 70.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9061 90.61%
OATP1B3 inhibitior + 0.9543 95.43%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9522 95.22%
P-glycoprotein inhibitior - 0.9613 96.13%
P-glycoprotein substrate - 0.9492 94.92%
CYP3A4 substrate - 0.5893 58.93%
CYP2C9 substrate - 0.8111 81.11%
CYP2D6 substrate - 0.8654 86.54%
CYP3A4 inhibition - 0.9721 97.21%
CYP2C9 inhibition - 0.8978 89.78%
CYP2C19 inhibition - 0.8653 86.53%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.7750 77.50%
CYP2C8 inhibition - 0.9456 94.56%
CYP inhibitory promiscuity - 0.7422 74.22%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 0.9028 90.28%
Carcinogenicity (trinary) Non-required 0.5594 55.94%
Eye corrosion - 0.9195 91.95%
Eye irritation + 0.7834 78.34%
Skin irritation - 0.5961 59.61%
Skin corrosion - 0.8275 82.75%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8189 81.89%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8321 83.21%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.6600 66.00%
Acute Oral Toxicity (c) III 0.4699 46.99%
Estrogen receptor binding - 0.7247 72.47%
Androgen receptor binding - 0.8462 84.62%
Thyroid receptor binding - 0.5687 56.87%
Glucocorticoid receptor binding - 0.5773 57.73%
Aromatase binding - 0.7476 74.76%
PPAR gamma - 0.6066 60.66%
Honey bee toxicity - 0.8729 87.29%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.4861 48.61%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.19% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.66% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.28% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.69% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.24% 99.23%

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 44479729
LOTUS LTS0183518
wikiData Q77420395