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(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione

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 a34118b0-8d1f-43cd-be99-42bf2888d6f3
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O11/c1-10-22(2)38-27(7)33(43)20-40(52-38)19-30-17-29(51-40)15-14-24(4)37(50-35-18-34(47-9)36(44)28(8)48-35)23(3)12-11-13-26(6)41(46)21-32(42)25(5)16-31(41)39(45)49-30/h11-14,16,22-23,27-31,33-38,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,26-13+/t22-,23-,27-,28-,29+,30-,31-,33-,34-,35-,36-,37-,38+,40-,41+/m0/s1
InChI Key MCZBRPIPDMZWDL-SBOYCXMOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O11
Molecular Weight 730.90 g/mol
Exact Mass 730.42921279 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.26
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9503 95.03%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6337 63.37%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8590 85.90%
OATP1B3 inhibitior - 0.2314 23.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9760 97.60%
P-glycoprotein inhibitior + 0.7787 77.87%
P-glycoprotein substrate + 0.8725 87.25%
CYP3A4 substrate + 0.7331 73.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8985 89.85%
CYP3A4 inhibition - 0.8020 80.20%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.8773 87.73%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.9417 94.17%
CYP2C8 inhibition + 0.6901 69.01%
CYP inhibitory promiscuity - 0.9364 93.64%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5966 59.66%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9220 92.20%
Skin irritation - 0.5912 59.12%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3651 36.51%
Micronuclear - 0.5741 57.41%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8285 82.85%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7994 79.94%
Acute Oral Toxicity (c) III 0.3812 38.12%
Estrogen receptor binding + 0.8156 81.56%
Androgen receptor binding + 0.7319 73.19%
Thyroid receptor binding + 0.5146 51.46%
Glucocorticoid receptor binding + 0.7704 77.04%
Aromatase binding + 0.6340 63.40%
PPAR gamma + 0.7369 73.69%
Honey bee toxicity + 0.5787 57.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9441 94.41%

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 98.00% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.43% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 94.70% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.99% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.51% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.72% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.93% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.60% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.71% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.69% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.63% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.82% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.40% 93.56%
CHEMBL4208 P20618 Proteasome component C5 85.94% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.72% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.49% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.33% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.05% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.22% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.78% 97.28%

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 162997321
LOTUS LTS0231198
wikiData Q105161537