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[(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-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

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Internal ID 548a99ca-2724-4aa8-acdb-daaeb88922ef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H30O4/c1-6-14(4)19(22)23-12-20-11-10-16(17(21)18(20)24-20)15(5)9-7-8-13(2)3/h6,8,15-16,18H,7,9-12H2,1-5H3/b14-6-/t15-,16+,18-,20-/m1/s1
InChI Key JPLWCRKPJJCGPH-QRXSQLFASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O4
Molecular Weight 334.40 g/mol
Exact Mass 334.21440943 g/mol
Topological Polar Surface Area (TPSA) 55.90 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9737 97.37%
Caco-2 + 0.6631 66.31%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8035 80.35%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9145 91.45%
P-glycoprotein inhibitior - 0.6045 60.45%
P-glycoprotein substrate - 0.8257 82.57%
CYP3A4 substrate + 0.6141 61.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8961 89.61%
CYP3A4 inhibition - 0.9048 90.48%
CYP2C9 inhibition - 0.7282 72.82%
CYP2C19 inhibition - 0.7870 78.70%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.7074 70.74%
CYP2C8 inhibition - 0.9262 92.62%
CYP inhibitory promiscuity - 0.9264 92.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6093 60.93%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.8737 87.37%
Skin irritation - 0.6415 64.15%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6561 65.61%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5838 58.38%
skin sensitisation - 0.6603 66.03%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.5503 55.03%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.5338 53.38%
Acute Oral Toxicity (c) III 0.4918 49.18%
Estrogen receptor binding + 0.6952 69.52%
Androgen receptor binding + 0.5683 56.83%
Thyroid receptor binding + 0.5723 57.23%
Glucocorticoid receptor binding + 0.6014 60.14%
Aromatase binding - 0.5770 57.70%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8097 80.97%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9901 99.01%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.19% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.64% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.31% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.03% 96.38%
CHEMBL2581 P07339 Cathepsin D 93.66% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.20% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 91.07% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.49% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 89.15% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.58% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.35% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.32% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.18% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.16% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.74% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 83.51% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.51% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.14% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.67% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.65% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.83% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.82% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.77% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.61% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.52% 82.69%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.34% 98.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.11% 95.50%

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.
Stevia amambayensis

Cross-Links

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PubChem 163194105
LOTUS LTS0163793
wikiData Q105132919