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Avermectin A2b

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 7f9a3177-f59f-448d-bee8-dd23827dc16f
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-4',24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21-methoxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H74O15/c1-24(2)41-28(6)35(49)22-47(63-41)21-33-18-32(62-47)16-15-26(4)42(60-39-20-37(54-10)44(30(8)58-39)61-38-19-36(53-9)40(50)29(7)57-38)25(3)13-12-14-31-23-56-45-43(55-11)27(5)17-34(46(51)59-33)48(31,45)52/h12-15,17,24-25,28-30,32-45,49-50,52H,16,18-23H2,1-11H3/b13-12+,26-15+,31-14+/t25-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47-,48+/m0/s1
InChI Key QUTFLJHOCPQPEW-WUSILSRKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H74O15
Molecular Weight 891.10 g/mol
Exact Mass 890.50277165 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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65195-54-2
(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-4',24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21-methoxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-4',24-dihydroxy-12-((2R,4S,5S,6S)-5-((2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-21-methoxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro(3,7,19-trioxatetracyclo(15.6.1.14,8.020,24)pentacosa-10,14,16,22-tetraene-6,2'-oxane)-2-one
RefChem:115758
SCHEMBL1680982
CHEBI:29531
DTXSID001317163
LMPK04000019
Q27110125

2D Structure

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2D Structure of Avermectin A2b

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9819 98.19%
Caco-2 - 0.8711 87.11%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8141 81.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8638 86.38%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9569 95.69%
P-glycoprotein inhibitior + 0.7748 77.48%
P-glycoprotein substrate + 0.9069 90.69%
CYP3A4 substrate + 0.7434 74.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.8990 89.90%
CYP2C9 inhibition - 0.8730 87.30%
CYP2C19 inhibition - 0.8907 89.07%
CYP2D6 inhibition - 0.8955 89.55%
CYP1A2 inhibition - 0.8339 83.39%
CYP2C8 inhibition + 0.7076 70.76%
CYP inhibitory promiscuity - 0.8663 86.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4997 49.97%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.6282 62.82%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6494 64.94%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.7323 73.23%
skin sensitisation - 0.8120 81.20%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7976 79.76%
Acute Oral Toxicity (c) I 0.5641 56.41%
Estrogen receptor binding + 0.8354 83.54%
Androgen receptor binding + 0.8101 81.01%
Thyroid receptor binding + 0.5285 52.85%
Glucocorticoid receptor binding + 0.7530 75.30%
Aromatase binding + 0.5688 56.88%
PPAR gamma + 0.7638 76.38%
Honey bee toxicity + 0.7669 76.69%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8965 89.65%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.59% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.10% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.42% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 92.49% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 92.41% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.58% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.19% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.74% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.02% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.90% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.53% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.39% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.06% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.04% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.90% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.67% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.43% 97.14%
CHEMBL2581 P07339 Cathepsin D 85.17% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.66% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.39% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.55% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.34% 97.28%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.09% 97.33%
CHEMBL1871 P10275 Androgen Receptor 81.79% 96.43%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.57% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.30% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.13% 91.07%
CHEMBL4208 P20618 Proteasome component C5 80.83% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.13% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.04% 96.47%

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 11953975
LOTUS LTS0006399
wikiData Q27110125