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Eutypellenoid B

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 9dc07aa8-ca35-4b66-9a37-536e4683b876
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name [(1R,4R,5S,10R,11R,13R)-11-acetyloxy-4-ethenyl-5,7-dihydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-6,9(16)-dien-10-yl]methyl 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OCC1(C(CC2COC34C2=C1C(=O)C(=C3C(C(CC4)(C)C=C)O)O)OC(=O)C)C
SMILES (Isomeric) CC(C)C(=O)OC[C@@]1([C@@H](C[C@H]2CO[C@]34C2=C1C(=O)C(=C3[C@H]([C@@](CC4)(C)C=C)O)O)OC(=O)C)C
InChI InChI=1S/C26H34O8/c1-7-24(5)8-9-26-17-15(11-33-26)10-16(34-14(4)27)25(6,12-32-23(31)13(2)3)18(17)20(28)21(29)19(26)22(24)30/h7,13,15-16,22,29-30H,1,8-12H2,2-6H3/t15-,16+,22+,24-,25+,26+/m0/s1
InChI Key SMMDNXPJHYVVLM-AQYZIKHESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H34O8
Molecular Weight 474.50 g/mol
Exact Mass 474.22536804 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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[(1R,4R,5S,10R,11R,13R)-11-acetyloxy-4-ethenyl-5,7-dihydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-6,9(16)-dien-10-yl]methyl 2-methylpropanoate
((1R,4R,5S,10R,11R,13R)-11-(Acetyloxy)-4-ethenyl-5,7-dihydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo(7.6.1.0,.0,)hexadeca-6,9(16)-dien-10-yl)methyl 2-methylpropanoic acid
((1R,4R,5S,10R,11R,13R)-11-acetyloxy-4-ethenyl-5,7-dihydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo(7.6.1.01,6.013,16)hexadeca-6,9(16)-dien-10-yl)methyl 2-methylpropanoate
[(1R,4R,5S,10R,11R,13R)-11-(Acetyloxy)-4-ethenyl-5,7-dihydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.0,.0,]hexadeca-6,9(16)-dien-10-yl]methyl 2-methylpropanoic acid
RefChem:139616
SCHEMBL31571683
CHEBI:214068

2D Structure

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2D Structure of Eutypellenoid B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9517 95.17%
Caco-2 - 0.6660 66.60%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8505 85.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.8157 81.57%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9452 94.52%
P-glycoprotein inhibitior + 0.5786 57.86%
P-glycoprotein substrate - 0.5602 56.02%
CYP3A4 substrate + 0.6816 68.16%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8904 89.04%
CYP3A4 inhibition - 0.8102 81.02%
CYP2C9 inhibition - 0.6920 69.20%
CYP2C19 inhibition - 0.8351 83.51%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.8251 82.51%
CYP2C8 inhibition + 0.4661 46.61%
CYP inhibitory promiscuity - 0.8121 81.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5590 55.90%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8792 87.92%
Skin irritation - 0.5200 52.00%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6327 63.27%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5696 56.96%
skin sensitisation - 0.8936 89.36%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.4684 46.84%
Acute Oral Toxicity (c) III 0.6600 66.00%
Estrogen receptor binding + 0.8008 80.08%
Androgen receptor binding + 0.6893 68.93%
Thyroid receptor binding + 0.5534 55.34%
Glucocorticoid receptor binding + 0.8372 83.72%
Aromatase binding + 0.6957 69.57%
PPAR gamma + 0.6865 68.65%
Honey bee toxicity - 0.5261 52.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9969 99.69%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.14% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.60% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.20% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.22% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.69% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.57% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 91.92% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.74% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.69% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.68% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 88.81% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.08% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.06% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.51% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.70% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.63% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.26% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 84.19% 97.79%
CHEMBL5028 O14672 ADAM10 83.52% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.01% 98.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.61% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.11% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.47% 89.50%

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 139590711
LOTUS LTS0260322
wikiData Q105256019