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VM48641

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 921798b7-358c-4dbc-9e8c-b7e96d265e43
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16Z,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-18,21-dimethoxy-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/C36H52O9/c1-9-22(4)30-24(6)17-29(37)35(45-30)19-26-18-25(44-35)14-13-21(3)15-20(2)11-10-12-27-34(41-8)43-32-31(40-7)23(5)16-28(33(38)42-26)36(27,32)39/h9-13,16,20,24-26,28-32,34,37,39H,14-15,17-19H2,1-8H3/b11-10+,21-13+,22-9+,27-12+/t20-,24-,25+,26-,28-,29+,30+,31+,32?,34?,35-,36+/m0/s1
InChI Key WBHMTTLDIAMPAD-MGOXYHBLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H52O9
Molecular Weight 628.80 g/mol
Exact Mass 628.36113323 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 5.08
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16Z,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-18,21-dimethoxy-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
(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16Z,21R,24S)-6'-((E)-but-2-en-2-yl)-3',24-dihydroxy-18,21-dimethoxy-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
RefChem:194593
CHEBI:199617

2D Structure

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2D Structure of VM48641

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 - 0.8046 80.46%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7029 70.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9043 90.43%
P-glycoprotein inhibitior + 0.8309 83.09%
P-glycoprotein substrate + 0.7999 79.99%
CYP3A4 substrate + 0.7362 73.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.7471 74.71%
CYP2C9 inhibition - 0.9286 92.86%
CYP2C19 inhibition - 0.9388 93.88%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.8720 87.20%
CYP2C8 inhibition + 0.6901 69.01%
CYP inhibitory promiscuity - 0.9346 93.46%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4087 40.87%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9334 93.34%
Skin irritation - 0.5345 53.45%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3910 39.10%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5759 57.59%
Acute Oral Toxicity (c) I 0.5287 52.87%
Estrogen receptor binding + 0.7638 76.38%
Androgen receptor binding + 0.7757 77.57%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7632 76.32%
Aromatase binding + 0.6358 63.58%
PPAR gamma + 0.7186 71.86%
Honey bee toxicity - 0.4697 46.97%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9670 96.70%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.89% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.32% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.44% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.39% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.27% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.53% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.38% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.41% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.05% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.71% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.39% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.01% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 87.00% 97.05%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.84% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.15% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.43% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.38% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.20% 96.61%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.74% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.35% 96.90%
CHEMBL1871 P10275 Androgen Receptor 80.61% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.38% 95.89%
CHEMBL2581 P07339 Cathepsin D 80.10% 98.95%

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 139583764
LOTUS LTS0237882
wikiData Q75067218