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Herbicidin E

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 3d6e8623-2d14-42ca-995e-443f658ed692
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-4-methoxy-13-(2-methylpropanoyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
SMILES (Canonical) CC(C)C(=O)OC1C(C(OC2C1(OC3C(C2)OC(C3OC)N4C=NC5=C(N=CN=C54)N)O)C(=O)OC)O
SMILES (Isomeric) CC(C)C(=O)O[C@H]1[C@@H]([C@H](O[C@H]2[C@@]1(O[C@@H]3[C@@H](C2)O[C@H]([C@H]3OC)N4C=NC5=C(N=CN=C54)N)O)C(=O)OC)O
InChI InChI=1S/C22H29N5O10/c1-8(2)20(29)36-16-12(28)14(21(30)33-4)35-10-5-9-13(37-22(10,16)31)15(32-3)19(34-9)27-7-26-11-17(23)24-6-25-18(11)27/h6-10,12-16,19,28,31H,5H2,1-4H3,(H2,23,24,25)/t9-,10-,12-,13-,14+,15+,16+,19-,22+/m1/s1
InChI Key DIGRAKJXHSMXBZ-HUPRSAECSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H29N5O10
Molecular Weight 523.50 g/mol
Exact Mass 523.19144214 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.33
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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72067-15-3
methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-4-methoxy-13-(2-methylpropanoyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
Methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,12-dihydroxy-4-methoxy-13-((2-methylpropanoyl)oxy)-2,6,10-trioxatricyclo(7.4.0.0,)tridecane-11-carboxylic acid
Methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,12-dihydroxy-4-methoxy-13-[(2-methylpropanoyl)oxy]-2,6,10-trioxatricyclo[7.4.0.0,]tridecane-11-carboxylic acid
methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-4-methoxy-13-(2-methylpropanoyloxy)-2,6,10-trioxatricyclo(7.4.0.03,7)tridecane-11-carboxylate
RefChem:145770
CHEBI:223675

2D Structure

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2D Structure of Herbicidin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6840 68.40%
Caco-2 - 0.7998 79.98%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.3885 38.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9069 90.69%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6950 69.50%
P-glycoprotein inhibitior + 0.5999 59.99%
P-glycoprotein substrate + 0.6907 69.07%
CYP3A4 substrate + 0.6597 65.97%
CYP2C9 substrate - 0.8076 80.76%
CYP2D6 substrate - 0.8747 87.47%
CYP3A4 inhibition - 0.8336 83.36%
CYP2C9 inhibition - 0.7825 78.25%
CYP2C19 inhibition - 0.8062 80.62%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.8486 84.86%
CYP2C8 inhibition + 0.5386 53.86%
CYP inhibitory promiscuity - 0.9056 90.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5018 50.18%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9384 93.84%
Skin irritation - 0.8026 80.26%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis + 0.5122 51.22%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.9600 96.00%
Hepatotoxicity - 0.5349 53.49%
skin sensitisation - 0.8880 88.80%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8030 80.30%
Acute Oral Toxicity (c) III 0.6470 64.70%
Estrogen receptor binding + 0.8208 82.08%
Androgen receptor binding + 0.6117 61.17%
Thyroid receptor binding + 0.7035 70.35%
Glucocorticoid receptor binding + 0.6660 66.60%
Aromatase binding + 0.6960 69.60%
PPAR gamma + 0.6185 61.85%
Honey bee toxicity - 0.7192 71.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.4883 48.83%

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 99.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 94.70% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.18% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.84% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.47% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.80% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.35% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.60% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.46% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.87% 95.89%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 89.68% 95.48%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.36% 92.62%
CHEMBL2535 P11166 Glucose transporter 88.23% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.97% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.70% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.85% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.74% 91.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.43% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 83.81% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.19% 95.56%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.34% 99.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.52% 80.33%
CHEMBL4208 P20618 Proteasome component C5 81.13% 90.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.49% 85.30%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.31% 93.10%

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 139589126
LOTUS LTS0195506
wikiData Q104981316