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Herbicidin G

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 fc800625-98a6-44f1-bb74-2a88fe64e147
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name (1S,3S,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,4,12-trihydroxy-13-[(E)-2-methylbut-2-enoyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H25N5O10/c1-3-7(2)20(31)35-15-11(27)14(19(29)30)34-9-4-8-13(36-21(9,15)32)12(28)18(33-8)26-6-25-10-16(22)23-5-24-17(10)26/h3,5-6,8-9,11-15,18,27-28,32H,4H2,1-2H3,(H,29,30)(H2,22,23,24)/b7-3+/t8-,9-,11-,12+,13-,14+,15+,18-,21+/m1/s1
InChI Key ODEIJYDLVZTHFG-UEWQHPARSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H25N5O10
Molecular Weight 507.50 g/mol
Exact Mass 507.16014201 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -1.76
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Herbicidin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8078 80.78%
Caco-2 - 0.8677 86.77%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Plasma membrane 0.3550 35.50%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.9167 91.67%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.5276 52.76%
P-glycoprotein substrate + 0.5548 55.48%
CYP3A4 substrate + 0.6288 62.88%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8828 88.28%
CYP3A4 inhibition - 0.9069 90.69%
CYP2C9 inhibition - 0.7178 71.78%
CYP2C19 inhibition - 0.7603 76.03%
CYP2D6 inhibition - 0.9009 90.09%
CYP1A2 inhibition - 0.8520 85.20%
CYP2C8 inhibition + 0.5717 57.17%
CYP inhibitory promiscuity - 0.7780 77.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4302 43.02%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9468 94.68%
Skin irritation - 0.7848 78.48%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.5156 51.56%
Human Ether-a-go-go-Related Gene inhibition - 0.5485 54.85%
Micronuclear + 1.0000 100.00%
Hepatotoxicity - 0.5099 50.99%
skin sensitisation - 0.8731 87.31%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7716 77.16%
Acute Oral Toxicity (c) III 0.5592 55.92%
Estrogen receptor binding + 0.7698 76.98%
Androgen receptor binding + 0.5514 55.14%
Thyroid receptor binding + 0.6384 63.84%
Glucocorticoid receptor binding + 0.6060 60.60%
Aromatase binding + 0.6715 67.15%
PPAR gamma + 0.5809 58.09%
Honey bee toxicity - 0.7393 73.93%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8128 81.28%

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 98.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.27% 91.11%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 95.10% 100.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 93.81% 95.48%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.66% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.52% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 92.00% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.88% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.27% 89.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.99% 95.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.93% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.60% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.50% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.47% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.40% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.26% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.24% 97.53%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 86.11% 80.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.39% 94.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.39% 89.34%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.35% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.46% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.04% 94.42%
CHEMBL3401 O75469 Pregnane X receptor 82.13% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.57% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.86% 95.50%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.27% 94.97%

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 139589124
LOTUS LTS0037237
wikiData Q105189784