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[2-[(5-Hydroxy-3-methylpent-3-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-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 14fb1a7a-c079-429a-8847-26079e79e1b8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name [2-[(5-hydroxy-3-methylpent-3-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40O9/c1-18-9-11-28(16-35-26(34)14-19(2)10-12-30)23(13-18)37-24-15-22(27(28,4)29(24)17-36-29)38-25(33)8-6-5-7-21(32)20(3)31/h5-8,10,13,20-24,30-32H,9,11-12,14-17H2,1-4H3
InChI Key PVKFSHHZALBPOK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O9
Molecular Weight 532.60 g/mol
Exact Mass 532.26723285 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 9
H-Bond Donor 3
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-3-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-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 + 0.7427 74.27%
Caco-2 - 0.7848 78.48%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7962 79.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8019 80.19%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6521 65.21%
BSEP inhibitior + 0.9652 96.52%
P-glycoprotein inhibitior + 0.7802 78.02%
P-glycoprotein substrate + 0.6295 62.95%
CYP3A4 substrate + 0.7220 72.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.8967 89.67%
CYP2C9 inhibition - 0.8592 85.92%
CYP2C19 inhibition - 0.8887 88.87%
CYP2D6 inhibition - 0.9434 94.34%
CYP1A2 inhibition - 0.7833 78.33%
CYP2C8 inhibition + 0.6995 69.95%
CYP inhibitory promiscuity - 0.9432 94.32%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6082 60.82%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9388 93.88%
Skin irritation - 0.5574 55.74%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7879 78.79%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5889 58.89%
skin sensitisation - 0.8874 88.74%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.4570 45.70%
Acute Oral Toxicity (c) I 0.7353 73.53%
Estrogen receptor binding + 0.8207 82.07%
Androgen receptor binding + 0.6887 68.87%
Thyroid receptor binding + 0.5492 54.92%
Glucocorticoid receptor binding + 0.7787 77.87%
Aromatase binding + 0.6137 61.37%
PPAR gamma + 0.5983 59.83%
Honey bee toxicity - 0.7221 72.21%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9684 96.84%

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 98.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.58% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.89% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.50% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.03% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.54% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.54% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.46% 100.00%
CHEMBL5028 O14672 ADAM10 86.02% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.02% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.89% 86.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.72% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.68% 89.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.89% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.88% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.57% 97.14%
CHEMBL2581 P07339 Cathepsin D 83.51% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.10% 98.75%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.87% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.60% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.45% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.05% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.83% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.51% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.43% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.38% 92.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.94% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.61% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.43% 91.19%

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 163020379
LOTUS LTS0233819
wikiData Q104195459