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(5'S,6R,6'S,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

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 0d38e1c1-9df4-42ca-8940-a45228bbf682
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (5'S,6R,6'S,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48O7/c1-7-22(4)30-23(5)13-14-33(41-30)18-27-17-26(40-33)12-11-21(3)15-20(2)9-8-10-25-19-38-31-29(35)24(6)16-28(32(36)39-27)34(25,31)37/h7-11,16,20,23,26-31,35,37H,12-15,17-19H2,1-6H3/b9-8+,21-11+,22-7+,25-10+/t20-,23-,26?,27?,28?,29+,30+,31?,33+,34+/m0/s1
InChI Key UOKFUNLRMUEGHY-QWOSOYDKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O7
Molecular Weight 568.70 g/mol
Exact Mass 568.34000387 g/mol
Topological Polar Surface Area (TPSA) 94.50 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.48
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5'S,6R,6'S,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9586 95.86%
Caco-2 - 0.7908 79.08%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8427 84.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8406 84.06%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6352 63.52%
BSEP inhibitior + 0.9202 92.02%
P-glycoprotein inhibitior + 0.8600 86.00%
P-glycoprotein substrate + 0.8527 85.27%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.9299 92.99%
CYP2C9 inhibition - 0.9412 94.12%
CYP2C19 inhibition - 0.9542 95.42%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8538 85.38%
CYP2C8 inhibition + 0.7288 72.88%
CYP inhibitory promiscuity - 0.9126 91.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4624 46.24%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9415 94.15%
Skin irritation + 0.5962 59.62%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7173 71.73%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8995 89.95%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5869 58.69%
Acute Oral Toxicity (c) III 0.6920 69.20%
Estrogen receptor binding + 0.7894 78.94%
Androgen receptor binding + 0.8112 81.12%
Thyroid receptor binding - 0.5138 51.38%
Glucocorticoid receptor binding + 0.8134 81.34%
Aromatase binding + 0.6453 64.53%
PPAR gamma + 0.6445 64.45%
Honey bee toxicity + 0.8880 88.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9759 97.59%

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 97.12% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.87% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.91% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.74% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 90.59% 97.05%
CHEMBL1871 P10275 Androgen Receptor 90.38% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.52% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.67% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.74% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.39% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.37% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.00% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.78% 93.40%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.80% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 81.78% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.30% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.51% 94.45%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.12% 86.00%

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 162929768
LOTUS LTS0107837
wikiData Q105276418