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9beta,10beta-Epoxyisotrichoverrin A

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 0a2cad52-62e2-44c4-8ab2-1d188908f107
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name [(1S,2R,5R,7S,8S,10R,12R,13S)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[6,9-dioxatetracyclo[8.2.1.02,8.05,7]tridecane-13,2'-oxirane]-12-yl] (2Z,4E,6R,7R)-6,7-dihydroxyocta-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40O10/c1-17(9-12-30)13-23(34)35-15-28-11-10-26(3)24(39-26)25(28)38-21-14-20(27(28,4)29(21)16-36-29)37-22(33)8-6-5-7-19(32)18(2)31/h5-8,13,18-21,24-25,30-32H,9-12,14-16H2,1-4H3/b7-5+,8-6-,17-13+/t18-,19-,20-,21-,24+,25-,26-,27-,28-,29+/m1/s1
InChI Key WEMJGJUXWJHCES-UZIKFMNGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O10
Molecular Weight 548.60 g/mol
Exact Mass 548.26214747 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.51
H-Bond Acceptor 10
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 9beta,10beta-Epoxyisotrichoverrin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8606 86.06%
Caco-2 - 0.7916 79.16%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7542 75.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8424 84.24%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6521 65.21%
BSEP inhibitior + 0.9263 92.63%
P-glycoprotein inhibitior + 0.7551 75.51%
P-glycoprotein substrate + 0.6298 62.98%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.8116 81.16%
CYP2C9 inhibition - 0.8687 86.87%
CYP2C19 inhibition - 0.9127 91.27%
CYP2D6 inhibition - 0.9439 94.39%
CYP1A2 inhibition - 0.8373 83.73%
CYP2C8 inhibition + 0.5983 59.83%
CYP inhibitory promiscuity - 0.9719 97.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6034 60.34%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.5558 55.58%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7154 71.54%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5298 52.98%
skin sensitisation - 0.8726 87.26%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7057 70.57%
Acute Oral Toxicity (c) I 0.6600 66.00%
Estrogen receptor binding + 0.8563 85.63%
Androgen receptor binding + 0.7300 73.00%
Thyroid receptor binding + 0.5731 57.31%
Glucocorticoid receptor binding + 0.8018 80.18%
Aromatase binding + 0.7100 71.00%
PPAR gamma + 0.6615 66.15%
Honey bee toxicity - 0.6562 65.62%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9469 94.69%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.39% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.66% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.49% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 93.95% 98.03%
CHEMBL230 P35354 Cyclooxygenase-2 92.63% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.71% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 89.34% 97.79%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.13% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.42% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.19% 86.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.18% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.93% 82.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.89% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.48% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.13% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.69% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.73% 96.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.59% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.59% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.41% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.03% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.47% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.36% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.92% 89.50%
CHEMBL4302 P08183 P-glycoprotein 1 81.94% 92.98%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.74% 94.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.31% 80.00%
CHEMBL236 P41143 Delta opioid receptor 81.11% 99.35%
CHEMBL5255 O00206 Toll-like receptor 4 81.10% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.07% 89.34%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.96% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.80% 92.62%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.51% 96.00%
CHEMBL2581 P07339 Cathepsin D 80.40% 98.95%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.08% 92.95%

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 139586418
LOTUS LTS0242911
wikiData Q77506097