PlantaeDB Logo
Login Sign-up

[2-Acetyloxy-4-[5-hydroxy-6-methoxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate

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 ceddc720-aecd-4317-bce6-52a845bd1dce
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [2-acetyloxy-4-[5-hydroxy-6-methoxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O9/c1-11-15(3)25(31)35-20(14-21(30)27(7,8)33-10)17(5)19-13-22-28(9,37-22)24(34-18(6)29)23(19)36-26(32)16(4)12-2/h11-12,19-24,30H,5,13-14H2,1-4,6-10H3
InChI Key ALRJHAMUIQLGMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H42O9
Molecular Weight 522.60 g/mol
Exact Mass 522.28288291 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [2-Acetyloxy-4-[5-hydroxy-6-methoxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9647 96.47%
Caco-2 - 0.7150 71.50%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6214 62.14%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9325 93.25%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9197 91.97%
P-glycoprotein inhibitior + 0.8042 80.42%
P-glycoprotein substrate + 0.5144 51.44%
CYP3A4 substrate + 0.6845 68.45%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8905 89.05%
CYP3A4 inhibition - 0.6796 67.96%
CYP2C9 inhibition - 0.8627 86.27%
CYP2C19 inhibition - 0.7469 74.69%
CYP2D6 inhibition - 0.9338 93.38%
CYP1A2 inhibition - 0.8856 88.56%
CYP2C8 inhibition - 0.5603 56.03%
CYP inhibitory promiscuity - 0.9740 97.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8159 81.59%
Carcinogenicity (trinary) Non-required 0.6801 68.01%
Eye corrosion - 0.9779 97.79%
Eye irritation - 0.8863 88.63%
Skin irritation - 0.6321 63.21%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.5978 59.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4899 48.99%
Micronuclear - 0.5341 53.41%
Hepatotoxicity + 0.5659 56.59%
skin sensitisation - 0.5819 58.19%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5757 57.57%
Acute Oral Toxicity (c) III 0.4717 47.17%
Estrogen receptor binding + 0.7686 76.86%
Androgen receptor binding + 0.5968 59.68%
Thyroid receptor binding + 0.6344 63.44%
Glucocorticoid receptor binding + 0.7981 79.81%
Aromatase binding + 0.7227 72.27%
PPAR gamma + 0.6880 68.80%
Honey bee toxicity - 0.5297 52.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9458 94.58%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.99% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.78% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.83% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.99% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.25% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 92.04% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.76% 95.71%
CHEMBL2581 P07339 Cathepsin D 90.00% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.65% 95.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.02% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.65% 89.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.97% 91.07%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.58% 89.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.35% 97.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.86% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.80% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.48% 92.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.44% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.39% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.09% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.72% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.43% 100.00%
CHEMBL233 P35372 Mu opioid receptor 82.33% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.09% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.74% 93.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.61% 92.88%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.30% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.88% 97.28%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.24% 80.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.14% 93.56%

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.
Cremanthodium discoideum

Cross-Links

Top
PubChem 85183050
LOTUS LTS0258136
wikiData Q104914304