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Abamectin B1B

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 16d57461-6c94-4b49-afb8-8691f0f7a146
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',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-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILES (Canonical) CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O
SMILES (Isomeric) C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O
InChI InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
InChI Key ZFUKERYTFURFGA-PVVXTEPVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70O14
Molecular Weight 859.00 g/mol
Exact Mass 858.47655690 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.99
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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65195-56-4
Abamectin B1b
abamectin component B1b
Abamectin komponente B1b
UNII-W8DT67027W
Antibiotic C 076B(sub 1b)
W8DT67027W
EINECS 265-611-9
Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-25-(1-methylethyl)-
CHEBI:29537
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Abamectin B1B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9556 95.56%
Caco-2 - 0.8692 86.92%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8128 81.28%
OATP2B1 inhibitior - 0.8815 88.15%
OATP1B1 inhibitior + 0.8731 87.31%
OATP1B3 inhibitior + 0.8961 89.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9668 96.68%
P-glycoprotein inhibitior + 0.7739 77.39%
P-glycoprotein substrate + 0.9310 93.10%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.9179 91.79%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.8893 88.93%
CYP2D6 inhibition - 0.8912 89.12%
CYP1A2 inhibition - 0.8545 85.45%
CYP2C8 inhibition + 0.7015 70.15%
CYP inhibitory promiscuity - 0.7494 74.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5501 55.01%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.6667 66.67%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7263 72.63%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.7448 74.48%
skin sensitisation - 0.8195 81.95%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7696 76.96%
Acute Oral Toxicity (c) III 0.4355 43.55%
Estrogen receptor binding + 0.8498 84.98%
Androgen receptor binding + 0.8560 85.60%
Thyroid receptor binding + 0.5420 54.20%
Glucocorticoid receptor binding + 0.7478 74.78%
Aromatase binding + 0.5791 57.91%
PPAR gamma + 0.7477 74.77%
Honey bee toxicity + 0.9433 94.33%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9129 91.29%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.15% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.51% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.68% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.24% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.74% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.32% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.90% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.78% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.63% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.14% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.74% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.63% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.12% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.42% 94.73%
CHEMBL1871 P10275 Androgen Receptor 86.25% 96.43%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.68% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.83% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.74% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.69% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.99% 97.21%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 82.73% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.33% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.63% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.54% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.27% 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.
Veratrum nigrum
Veronicastrum sibiricum

Cross-Links

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PubChem 6858005
NPASS NPC289588
LOTUS LTS0173483
wikiData Q27110130