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Milbemycin alpha29

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 0459985b-3889-406e-86a7-124cb3c70caa
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate
SMILES (Canonical) CC1CC(=CCC2CC(CC3(O2)C(C(C(C(O3)C)C)OC(=O)C(C)CC(C)C)O)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)COC(=O)C6=CC=CN6)C
SMILES (Isomeric) C[C@@H]\1C/C(=C\C[C@@H]2C[C@@H](C[C@@]3(O2)[C@@H]([C@H]([C@@H]([C@H](O3)C)C)OC(=O)C(C)CC(C)C)O)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C\C=C1)/CO5)O)O)COC(=O)C6=CC=CN6)/C
InChI InChI=1S/C43H59NO12/c1-23(2)16-26(5)39(47)54-36-27(6)28(7)55-42(37(36)46)20-32-19-31(56-42)14-13-25(4)17-24(3)10-8-11-30-22-51-38-35(45)29(18-33(40(48)53-32)43(30,38)50)21-52-41(49)34-12-9-15-44-34/h8-13,15,18,23-24,26-28,31-33,35-38,44-46,50H,14,16-17,19-22H2,1-7H3/b10-8-,25-13-,30-11-/t24-,26?,27+,28+,31+,32-,33-,35+,36-,37+,38+,42+,43+/m0/s1
InChI Key XSHPBAFYEVNLOX-NLUCSBGGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H59NO12
Molecular Weight 781.90 g/mol
Exact Mass 781.40372632 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.87
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Milbemycin alpha29

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9329 93.29%
Caco-2 - 0.8674 86.74%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5917 59.17%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8213 82.13%
OATP1B3 inhibitior + 0.8962 89.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9649 96.49%
P-glycoprotein inhibitior + 0.7856 78.56%
P-glycoprotein substrate + 0.8535 85.35%
CYP3A4 substrate + 0.7509 75.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8764 87.64%
CYP3A4 inhibition - 0.8203 82.03%
CYP2C9 inhibition - 0.8309 83.09%
CYP2C19 inhibition - 0.8184 81.84%
CYP2D6 inhibition - 0.9101 91.01%
CYP1A2 inhibition - 0.7067 70.67%
CYP2C8 inhibition + 0.8234 82.34%
CYP inhibitory promiscuity + 0.5287 52.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4982 49.82%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.7247 72.47%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4097 40.97%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8448 84.48%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8047 80.47%
Acute Oral Toxicity (c) III 0.6303 63.03%
Estrogen receptor binding + 0.8184 81.84%
Androgen receptor binding + 0.7705 77.05%
Thyroid receptor binding + 0.5629 56.29%
Glucocorticoid receptor binding + 0.8111 81.11%
Aromatase binding + 0.6319 63.19%
PPAR gamma + 0.8029 80.29%
Honey bee toxicity + 0.5576 55.76%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9798 97.98%

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 98.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.16% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.57% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.52% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.37% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.22% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.17% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.21% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.79% 97.25%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.08% 97.28%
CHEMBL3837 P07711 Cathepsin L 90.05% 96.61%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.73% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.87% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.55% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.47% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.06% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.70% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.70% 91.07%
CHEMBL1902 P62942 FK506-binding protein 1A 84.28% 97.05%
CHEMBL226 P30542 Adenosine A1 receptor 84.16% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.22% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.90% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.59% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.49% 94.08%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.72% 85.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.21% 97.79%

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 139585491
LOTUS LTS0264469
wikiData Q77423820