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4'-Deoleandrosyl-6,8a-seco-6,8a-deoxy avermectin A1a

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 80b57add-c481-4111-a30f-c88a26ec074f
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (10Z,12Z,16Z)-2'-butan-2-yl-9-hydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H64O10/c1-11-24(2)39-27(5)17-18-41(52-39)22-32-20-31(51-41)16-15-26(4)38(50-36-21-34(46-9)37(43)30(8)48-36)25(3)13-12-14-29(7)42(45)23-35(47-10)28(6)19-33(42)40(44)49-32/h12-15,17-19,24-25,27,30-39,43,45H,11,16,20-23H2,1-10H3/b13-12-,26-15-,29-14-
InChI Key CAJDUHQNQRQATN-RINIZTRGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O10
Molecular Weight 728.90 g/mol
Exact Mass 728.44994823 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.51
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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(10Z,12Z,16Z)-2'-butan-2-yl-9-hydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one
(10Z,12Z,16Z)-2'-butan-2-yl-9-hydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-7-methoxy-3',6,10,14,16-pentamethylspiro(2,20-dioxatricyclo(17.3.1.04,9)tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran)-3-one
RefChem:95961
CHEBI:200836

2D Structure

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2D Structure of 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxy avermectin A1a

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9752 97.52%
Caco-2 - 0.8379 83.79%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5961 59.61%
OATP2B1 inhibitior - 0.8639 86.39%
OATP1B1 inhibitior + 0.8557 85.57%
OATP1B3 inhibitior + 0.8077 80.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9801 98.01%
P-glycoprotein inhibitior + 0.8098 80.98%
P-glycoprotein substrate + 0.8696 86.96%
CYP3A4 substrate + 0.7311 73.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.9210 92.10%
CYP2C9 inhibition - 0.9209 92.09%
CYP2C19 inhibition - 0.8711 87.11%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.9409 94.09%
CYP2C8 inhibition + 0.6824 68.24%
CYP inhibitory promiscuity - 0.9289 92.89%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6008 60.08%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.6204 62.04%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7096 70.96%
Micronuclear - 0.6441 64.41%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.7795 77.95%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7114 71.14%
Acute Oral Toxicity (c) III 0.4255 42.55%
Estrogen receptor binding + 0.7879 78.79%
Androgen receptor binding + 0.7201 72.01%
Thyroid receptor binding - 0.4902 49.02%
Glucocorticoid receptor binding + 0.7718 77.18%
Aromatase binding + 0.6016 60.16%
PPAR gamma + 0.7221 72.21%
Honey bee toxicity + 0.7507 75.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9110 91.10%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.49% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.06% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.09% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 91.52% 94.73%
CHEMBL2581 P07339 Cathepsin D 90.62% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.42% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.24% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.20% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.86% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.60% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 89.16% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.17% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.81% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.27% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.14% 96.47%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.12% 86.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.98% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.45% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.36% 95.89%
CHEMBL4208 P20618 Proteasome component C5 83.90% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.72% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.26% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.06% 96.90%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.01% 98.75%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.11% 92.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.02% 95.89%

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 139584157
LOTUS LTS0209632
wikiData Q77280294