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(1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,20R,21R,24S)-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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 6e9fd22f-efd1-4fe6-90e5-ed87d62f7745
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,20R,21R,24S)-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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/C33H48O7/c1-19(2)29-22(5)12-13-32(40-29)17-26-16-25(39-32)11-10-21(4)14-20(3)8-7-9-24-18-37-30-28(34)23(6)15-27(31(35)38-26)33(24,30)36/h7-10,15,19-20,22,25-30,34,36H,11-14,16-18H2,1-6H3/b8-7-,21-10-,24-9?/t20-,22-,25+,26-,27-,28+,29+,30+,32+,33+/m0/s1
InChI Key BWCRYQGQPDBOAU-AVEFHWGESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48O7
Molecular Weight 556.70 g/mol
Exact Mass 556.34000387 g/mol
Topological Polar Surface Area (TPSA) 94.50 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.17
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 (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,20R,21R,24S)-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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 + 0.9631 96.31%
Caco-2 - 0.8041 80.41%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8717 87.17%
OATP1B3 inhibitior + 0.9091 90.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8624 86.24%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8447 84.47%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.9179 91.79%
CYP2C9 inhibition - 0.8944 89.44%
CYP2C19 inhibition - 0.9380 93.80%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.8521 85.21%
CYP2C8 inhibition + 0.6947 69.47%
CYP inhibitory promiscuity - 0.8963 89.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4735 47.35%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9453 94.53%
Skin irritation + 0.5299 52.99%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6428 64.28%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.7323 73.23%
skin sensitisation - 0.8642 86.42%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6288 62.88%
Acute Oral Toxicity (c) III 0.8098 80.98%
Estrogen receptor binding + 0.7867 78.67%
Androgen receptor binding + 0.7908 79.08%
Thyroid receptor binding - 0.5116 51.16%
Glucocorticoid receptor binding + 0.8139 81.39%
Aromatase binding + 0.7109 71.09%
PPAR gamma + 0.6726 67.26%
Honey bee toxicity + 0.9164 91.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
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 98.71% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.97% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.37% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.30% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.96% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.54% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.87% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.14% 96.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.12% 96.61%
CHEMBL1871 P10275 Androgen Receptor 86.67% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.08% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.42% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.35% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.52% 86.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.34% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.00% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.22% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.76% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.94% 96.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.40% 93.04%

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 137699689
LOTUS LTS0266301
wikiData Q104395598