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Trans-eldanolide

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 bc8b0081-30c9-4cd7-a53e-425439afedc4
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H16O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1
InChI Key ARNPQYFYGKMXGD-DTWKUNHWSA-N
Popularity 18 references in papers

Physical and Chemical Properties

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Molecular Formula C10H16O2
Molecular Weight 168.23 g/mol
Exact Mass 168.115029749 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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3S,7-Dimethyl-6-octene-4R-olide
(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-one
ELDANOLIDE
SCHEMBL9459719
ARNPQYFYGKMXGD-DTWKUNHWSA-N
CHEBI:195800
LMFA07040013
(3S,4R)-3,7-dimethyl-6-octen-4-olide

2D Structure

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2D Structure of Trans-eldanolide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.7667 76.67%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6431 64.31%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.9145 91.45%
OATP1B3 inhibitior + 0.9180 91.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.8553 85.53%
P-glycoprotein inhibitior - 0.9776 97.76%
P-glycoprotein substrate - 0.9490 94.90%
CYP3A4 substrate - 0.5975 59.75%
CYP2C9 substrate + 0.6025 60.25%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.9232 92.32%
CYP2C9 inhibition - 0.9088 90.88%
CYP2C19 inhibition - 0.7262 72.62%
CYP2D6 inhibition - 0.9459 94.59%
CYP1A2 inhibition - 0.7658 76.58%
CYP2C8 inhibition - 0.9752 97.52%
CYP inhibitory promiscuity - 0.6891 68.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8344 83.44%
Carcinogenicity (trinary) Non-required 0.5729 57.29%
Eye corrosion - 0.8402 84.02%
Eye irritation + 0.7494 74.94%
Skin irritation - 0.5144 51.44%
Skin corrosion - 0.9573 95.73%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7052 70.52%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation + 0.7148 71.48%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity + 0.6245 62.45%
Acute Oral Toxicity (c) III 0.6528 65.28%
Estrogen receptor binding - 0.9799 97.99%
Androgen receptor binding - 0.8509 85.09%
Thyroid receptor binding - 0.8176 81.76%
Glucocorticoid receptor binding - 0.8948 89.48%
Aromatase binding - 0.8672 86.72%
PPAR gamma - 0.8915 89.15%
Honey bee toxicity - 0.8955 89.55%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9809 98.09%

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 92.88% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.08% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.38% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 83.97% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.12% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.33% 100.00%

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 11008321
LOTUS LTS0258546
wikiData Q104917441