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Mycoepoxydiene

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 c73e7389-e7fe-4d6e-a3a2-2c2f5333638f
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name [(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILES (Canonical) CC1C2C=CC=CC(C1C3C(C=CC(=O)O3)OC(=O)C)O2
SMILES (Isomeric) C[C@@H]1[C@H]2C=CC=C[C@@H]([C@@H]1[C@H]3[C@H](C=CC(=O)O3)OC(=O)C)O2
InChI InChI=1S/C16H18O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-9,11-13,15-16H,1-2H3/t9-,11-,12+,13+,15-,16-/m1/s1
InChI Key MQZRLGPPQPUHBI-SUVXLDSESA-N
Popularity 22 references in papers

Physical and Chemical Properties

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Molecular Formula C16H18O5
Molecular Weight 290.31 g/mol
Exact Mass 290.11542367 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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DTXSID101036970
[(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
((2S,3S)-2-((1R,6S,7R,8S)-8-methyl-9-oxabicyclo(4.2.1)nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl) acetate
RefChem:926297
DTXCID701521072
221898-91-5
5BG68R4RZV
CHEMBL1290053
CHEBI:221224

2D Structure

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2D Structure of Mycoepoxydiene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9792 97.92%
Caco-2 + 0.6341 63.41%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6827 68.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.8608 86.08%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6867 68.67%
P-glycoprotein inhibitior - 0.7819 78.19%
P-glycoprotein substrate - 0.8695 86.95%
CYP3A4 substrate + 0.5382 53.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9101 91.01%
CYP3A4 inhibition - 0.6145 61.45%
CYP2C9 inhibition - 0.9158 91.58%
CYP2C19 inhibition - 0.6432 64.32%
CYP2D6 inhibition - 0.9166 91.66%
CYP1A2 inhibition - 0.8343 83.43%
CYP2C8 inhibition - 0.9202 92.02%
CYP inhibitory promiscuity - 0.6535 65.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4600 46.00%
Eye corrosion - 0.9045 90.45%
Eye irritation - 0.6370 63.70%
Skin irritation - 0.6817 68.17%
Skin corrosion - 0.8949 89.49%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4670 46.70%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5824 58.24%
skin sensitisation - 0.8125 81.25%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5569 55.69%
Acute Oral Toxicity (c) III 0.4613 46.13%
Estrogen receptor binding - 0.6320 63.20%
Androgen receptor binding - 0.7151 71.51%
Thyroid receptor binding - 0.6457 64.57%
Glucocorticoid receptor binding - 0.7457 74.57%
Aromatase binding - 0.7057 70.57%
PPAR gamma - 0.7756 77.56%
Honey bee toxicity - 0.8236 82.36%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6350 63.50%
Fish aquatic toxicity + 0.8802 88.02%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.51% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 89.43% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.39% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.67% 94.80%
CHEMBL2581 P07339 Cathepsin D 85.40% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.35% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.14% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.76% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.71% 81.11%

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 11300750
LOTUS LTS0071530
wikiData Q58217607