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[(1R,2R,7R,9S,11R,12R)-2-[[(E)-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] (2E,4E,6S,7S)-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 3bee7741-92f1-480f-9426-cb84fc5e8c56
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name [(1R,2R,7R,9S,11R,12R)-2-[[(E)-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] (2E,4E,6S,7S)-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)COC(=O)C=C(C)CCO
SMILES (Isomeric) CC1=C[C@@H]2[C@](CC1)([C@@]3([C@@H](C[C@@H]([C@]34CO4)O2)OC(=O)/C=C/C=C/[C@@H]([C@H](C)O)OCCC5=CC(=O)OC5)C)COC(=O)/C=C(\C)/CCO
InChI InChI=1S/C35H46O11/c1-22-9-12-34(20-43-31(39)16-23(2)10-13-36)28(15-22)45-29-18-27(33(34,4)35(29)21-44-35)46-30(38)8-6-5-7-26(24(3)37)41-14-11-25-17-32(40)42-19-25/h5-8,15-17,24,26-29,36-37H,9-14,18-21H2,1-4H3/b7-5+,8-6+,23-16+/t24-,26-,27+,28+,29-,33-,34+,35+/m0/s1
InChI Key SBZMQFWYHDOLHG-ZNGLNXCFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O11
Molecular Weight 642.70 g/mol
Exact Mass 642.30401228 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,7R,9S,11R,12R)-2-[[(E)-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] (2E,4E,6S,7S)-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 + 0.8996 89.96%
Caco-2 - 0.8391 83.91%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7601 76.01%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.7943 79.43%
OATP1B3 inhibitior + 0.9650 96.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6021 60.21%
BSEP inhibitior + 0.9634 96.34%
P-glycoprotein inhibitior + 0.8205 82.05%
P-glycoprotein substrate + 0.7553 75.53%
CYP3A4 substrate + 0.7396 73.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8855 88.55%
CYP3A4 inhibition - 0.6782 67.82%
CYP2C9 inhibition - 0.8486 84.86%
CYP2C19 inhibition - 0.9001 90.01%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.8370 83.70%
CYP2C8 inhibition + 0.7794 77.94%
CYP inhibitory promiscuity - 0.9259 92.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4721 47.21%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9202 92.02%
Skin irritation + 0.5192 51.92%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8228 82.28%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5463 54.63%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.4660 46.60%
Acute Oral Toxicity (c) I 0.7752 77.52%
Estrogen receptor binding + 0.8160 81.60%
Androgen receptor binding + 0.7506 75.06%
Thyroid receptor binding + 0.5280 52.80%
Glucocorticoid receptor binding + 0.7846 78.46%
Aromatase binding + 0.6438 64.38%
PPAR gamma + 0.6613 66.13%
Honey bee toxicity - 0.6342 63.42%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9561 95.61%

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 98.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.94% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.53% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.90% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.78% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.09% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.42% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.80% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.60% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.78% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.75% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.62% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.06% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 85.01% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.32% 100.00%
CHEMBL5028 O14672 ADAM10 83.89% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.83% 97.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.40% 80.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.71% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.08% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.95% 95.71%

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.
Strychnos variabilis

Cross-Links

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PubChem 163029179
LOTUS LTS0225985
wikiData Q105352550