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[2-[(5-Hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxyocta-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 82ede098-32db-4bc6-84ce-191009f7607a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxyocta-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40O8/c1-19-10-12-28(17-34-26(33)15-20(2)11-13-30)23(14-19)36-24-16-22(27(28,4)29(24)18-35-29)37-25(32)9-7-5-6-8-21(3)31/h5-7,9,14-15,21-24,30-31H,8,10-13,16-18H2,1-4H3
InChI Key BGULJAZDLDNUEV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O8
Molecular Weight 516.60 g/mol
Exact Mass 516.27231823 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.33
H-Bond Acceptor 8
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-[(5-Hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxyocta-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 + 0.9195 91.95%
Caco-2 - 0.7315 73.15%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7368 73.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7985 79.85%
OATP1B3 inhibitior + 0.9546 95.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6271 62.71%
BSEP inhibitior + 0.9735 97.35%
P-glycoprotein inhibitior + 0.8001 80.01%
P-glycoprotein substrate + 0.6054 60.54%
CYP3A4 substrate + 0.7137 71.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8822 88.22%
CYP3A4 inhibition - 0.8046 80.46%
CYP2C9 inhibition - 0.8784 87.84%
CYP2C19 inhibition - 0.9297 92.97%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.8538 85.38%
CYP2C8 inhibition + 0.7038 70.38%
CYP inhibitory promiscuity - 0.9553 95.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5848 58.48%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9371 93.71%
Skin irritation - 0.5395 53.95%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7930 79.30%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5191 51.91%
skin sensitisation - 0.8768 87.68%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6300 63.00%
Acute Oral Toxicity (c) I 0.6883 68.83%
Estrogen receptor binding + 0.8461 84.61%
Androgen receptor binding + 0.7441 74.41%
Thyroid receptor binding + 0.5703 57.03%
Glucocorticoid receptor binding + 0.8280 82.80%
Aromatase binding + 0.6961 69.61%
PPAR gamma + 0.6109 61.09%
Honey bee toxicity - 0.7208 72.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9406 94.06%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.14% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.09% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.28% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.49% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.43% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.16% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.52% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.21% 91.07%
CHEMBL4040 P28482 MAP kinase ERK2 87.23% 83.82%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.05% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 84.71% 94.73%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.92% 80.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.68% 97.79%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.37% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.00% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.83% 96.00%
CHEMBL5028 O14672 ADAM10 82.69% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.26% 99.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.03% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.86% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.63% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.61% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 80.34% 89.63%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.21% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162964342
LOTUS LTS0067352
wikiData Q103816732