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(6'-But-2-en-2-yl-3',21,24-trihydroxy-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]-4'-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 99c9e56f-a2c1-4635-8f20-f7ddcdebd9ef
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (6'-but-2-en-2-yl-3',21,24-trihydroxy-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]-4'-yl) 2-methylpropanoate
SMILES (Canonical) CC=C(C)C1C(C(C(C2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)O)OC(=O)C(C)C)C
SMILES (Isomeric) CC=C(C)C1C(C(C(C2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)O)OC(=O)C(C)C)C
InChI InChI=1S/C38H54O10/c1-9-23(6)31-25(8)32(46-35(41)20(2)3)33(40)37(48-31)18-28-17-27(47-37)14-13-22(5)15-21(4)11-10-12-26-19-44-34-30(39)24(7)16-29(36(42)45-28)38(26,34)43/h9-13,16,20-21,25,27-34,39-40,43H,14-15,17-19H2,1-8H3
InChI Key BRUOADCBAUEUIC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54O10
Molecular Weight 670.80 g/mol
Exact Mass 670.37169792 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6'-But-2-en-2-yl-3',21,24-trihydroxy-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]-4'-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 + 0.9651 96.51%
Caco-2 - 0.8499 84.99%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8676 86.76%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8167 81.67%
OATP1B3 inhibitior + 0.9007 90.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9114 91.14%
BSEP inhibitior + 0.9357 93.57%
P-glycoprotein inhibitior + 0.8342 83.42%
P-glycoprotein substrate + 0.8454 84.54%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8917 89.17%
CYP3A4 inhibition - 0.9029 90.29%
CYP2C9 inhibition - 0.8596 85.96%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9273 92.73%
CYP1A2 inhibition - 0.8962 89.62%
CYP2C8 inhibition + 0.7375 73.75%
CYP inhibitory promiscuity - 0.8265 82.65%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5223 52.23%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9232 92.32%
Skin irritation - 0.6078 60.78%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3884 38.84%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.6948 69.48%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6362 63.62%
Acute Oral Toxicity (c) III 0.4335 43.35%
Estrogen receptor binding + 0.7840 78.40%
Androgen receptor binding + 0.7893 78.93%
Thyroid receptor binding - 0.4909 49.09%
Glucocorticoid receptor binding + 0.7948 79.48%
Aromatase binding + 0.6315 63.15%
PPAR gamma + 0.7232 72.32%
Honey bee toxicity + 0.7185 71.85%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9919 99.19%

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 96.88% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.24% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.45% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.93% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.42% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.94% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.81% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.25% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.61% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.49% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.10% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.53% 97.21%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.49% 94.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.40% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.31% 100.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.02% 92.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.93% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.92% 85.14%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.69% 97.53%
CHEMBL1902 P62942 FK506-binding protein 1A 84.02% 97.05%
CHEMBL3401 O75469 Pregnane X receptor 81.50% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.03% 86.33%
CHEMBL2581 P07339 Cathepsin D 80.23% 98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85376798
LOTUS LTS0273834
wikiData Q103816959