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[(1R,4S,5'S,6R,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-24-hydroxy-21-methoxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 2-methylpropanoate

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 d1d8b6a8-9fd1-44d4-b2bf-273a1597cec9
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name [(1R,4S,5'S,6R,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-24-hydroxy-21-methoxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 2-methylpropanoate
SMILES (Canonical) CC=C(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)OC(=O)C(C)C)C)C
SMILES (Isomeric) C/C=C(\C)/[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(\[C@@H]([C@H](/C=C\C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)OC(=O)C(C)C)/C)C
InChI InChI=1S/C39H56O9/c1-10-23(4)33-26(7)16-17-38(48-33)20-30-19-29(47-38)15-14-25(6)32(46-36(40)22(2)3)24(5)12-11-13-28-21-44-35-34(43-9)27(8)18-31(37(41)45-30)39(28,35)42/h10-14,18,22,24,26,29-35,42H,15-17,19-21H2,1-9H3/b12-11-,23-10+,25-14-,28-13-/t24-,26-,29+,30-,31-,32+,33+,34+,35+,38+,39+/m0/s1
InChI Key PBMYZOQHPGMINM-WAKVIOIYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H56O9
Molecular Weight 668.90 g/mol
Exact Mass 668.39243336 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.31
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,4S,5'S,6R,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-24-hydroxy-21-methoxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9790 97.90%
Caco-2 - 0.8176 81.76%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.9022 90.22%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior + 0.8987 89.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5604 56.04%
BSEP inhibitior + 0.9770 97.70%
P-glycoprotein inhibitior + 0.8692 86.92%
P-glycoprotein substrate + 0.8438 84.38%
CYP3A4 substrate + 0.7496 74.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8909 89.09%
CYP3A4 inhibition - 0.8175 81.75%
CYP2C9 inhibition - 0.7881 78.81%
CYP2C19 inhibition - 0.9139 91.39%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8130 81.30%
CYP2C8 inhibition + 0.7436 74.36%
CYP inhibitory promiscuity - 0.9239 92.39%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4829 48.29%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9294 92.94%
Skin irritation - 0.5569 55.69%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3669 36.69%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.7823 78.23%
skin sensitisation - 0.8828 88.28%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7859 78.59%
Acute Oral Toxicity (c) I 0.4241 42.41%
Estrogen receptor binding + 0.7784 77.84%
Androgen receptor binding + 0.7990 79.90%
Thyroid receptor binding - 0.5180 51.80%
Glucocorticoid receptor binding + 0.8225 82.25%
Aromatase binding + 0.6041 60.41%
PPAR gamma + 0.7463 74.63%
Honey bee toxicity + 0.6875 68.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9823 98.23%

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 98.29% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.08% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.57% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.38% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.29% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 89.50% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.24% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.00% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 88.49% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.79% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.29% 86.33%
CHEMBL1871 P10275 Androgen Receptor 86.61% 96.43%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.29% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.73% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.60% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.81% 97.14%
CHEMBL3837 P07711 Cathepsin L 84.53% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.04% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.24% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.83% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.75% 98.75%

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 139585151
LOTUS LTS0238714
wikiData Q77384906