PlantaeDB Logo
Login Sign-up

[4-[11-[4-[2-(2-Hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

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 5bcb84e9-ba4c-4d9e-b492-22db0c3a600d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [4-[11-[4-[2-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-32(43-29(4)40)23-36(34,5)6)14-12-10-11-13-15-27(2)20-31-22-30(35(41)44-31)18-19-39-37(7,8)24-33(45-39)25-38(39,9)42/h10-15,18-20,22,32-33,42H,21,23-25H2,1-9H3
InChI Key GRBTZPLUNSWVPO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H48O6
Molecular Weight 612.80 g/mol
Exact Mass 612.34508925 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.69
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [4-[11-[4-[2-(2-Hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9539 95.39%
Caco-2 - 0.8267 82.67%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior + 0.5703 57.03%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.8335 83.35%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9960 99.60%
P-glycoprotein inhibitior + 0.8427 84.27%
P-glycoprotein substrate + 0.5563 55.63%
CYP3A4 substrate + 0.7210 72.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8829 88.29%
CYP3A4 inhibition - 0.6446 64.46%
CYP2C9 inhibition - 0.8286 82.86%
CYP2C19 inhibition - 0.7562 75.62%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.8941 89.41%
CYP2C8 inhibition + 0.7394 73.94%
CYP inhibitory promiscuity - 0.7976 79.76%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Danger 0.4550 45.50%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.6236 62.36%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7886 78.86%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5236 52.36%
skin sensitisation - 0.7075 70.75%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.3920 39.20%
Estrogen receptor binding + 0.8372 83.72%
Androgen receptor binding + 0.7468 74.68%
Thyroid receptor binding + 0.6810 68.10%
Glucocorticoid receptor binding + 0.7476 74.76%
Aromatase binding + 0.6409 64.09%
PPAR gamma + 0.7589 75.89%
Honey bee toxicity - 0.5989 59.89%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9784 97.84%

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 98.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.47% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.89% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.58% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 91.45% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.28% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.24% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.48% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.93% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.93% 91.71%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.74% 96.25%
CHEMBL3401 O75469 Pregnane X receptor 85.58% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.49% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 85.32% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.18% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.33% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.20% 100.00%
CHEMBL5028 O14672 ADAM10 83.52% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.35% 94.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.58% 94.80%
CHEMBL3524 P56524 Histone deacetylase 4 82.23% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.80% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.90% 94.00%

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 73008218
LOTUS LTS0140009
wikiData Q105015718