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[2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

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 c47ca495-126e-442f-be06-5a8efd01208e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name [2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
SMILES (Canonical) CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)OC(=O)C=CC=CC(C(C)O)OCCC5=CC(=O)OC5)C)CO
SMILES (Isomeric) CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)OC(=O)C=CC=CC(C(C)O)OCCC5=CC(=O)OC5)C)CO
InChI InChI=1S/C29H38O9/c1-18-8-10-28(16-30)23(12-18)37-24-14-22(27(28,3)29(24)17-36-29)38-25(32)7-5-4-6-21(19(2)31)34-11-9-20-13-26(33)35-15-20/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3
InChI Key JGIYRVDWRBKREW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O9
Molecular Weight 530.60 g/mol
Exact Mass 530.25158279 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9064 90.64%
Caco-2 - 0.7976 79.76%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8134 81.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7991 79.91%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7021 70.21%
BSEP inhibitior + 0.8660 86.60%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate + 0.7046 70.46%
CYP3A4 substrate + 0.7267 72.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8855 88.55%
CYP3A4 inhibition - 0.7856 78.56%
CYP2C9 inhibition - 0.8019 80.19%
CYP2C19 inhibition - 0.8776 87.76%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.8234 82.34%
CYP2C8 inhibition + 0.7009 70.09%
CYP inhibitory promiscuity - 0.8905 89.05%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5540 55.40%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9365 93.65%
Skin irritation - 0.5652 56.52%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7875 78.75%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5338 53.38%
skin sensitisation - 0.9033 90.33%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.4581 45.81%
Acute Oral Toxicity (c) I 0.7406 74.06%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding + 0.7407 74.07%
Thyroid receptor binding + 0.5333 53.33%
Glucocorticoid receptor binding + 0.7934 79.34%
Aromatase binding + 0.6488 64.88%
PPAR gamma + 0.5445 54.45%
Honey bee toxicity - 0.6443 64.43%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9749 97.49%

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 99.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.25% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.28% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.65% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.18% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.89% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.44% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.39% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.73% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.80% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.24% 95.71%
CHEMBL226 P30542 Adenosine A1 receptor 86.53% 95.93%
CHEMBL5028 O14672 ADAM10 85.40% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.85% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.57% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.31% 95.50%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 83.46% 92.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.33% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.28% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.82% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.82% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.67% 97.14%

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 433469
LOTUS LTS0242229
wikiData Q105127431