PlantaeDB Logo
Login Sign-up

(1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,16Z,20R,24S)-6'-ethyl-24-hydroxy-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]-2,21-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

Top
Internal ID 61094ead-72e2-4595-b1a7-23d7f8ab3bc0
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,16Z,20R,24S)-6'-ethyl-24-hydroxy-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]-2,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-27,29,35H,6,11-14,16-18H2,1-5H3/b8-7-,20-10-,23-9-/t19-,21-,24+,25-,26-,27+,29-,31+,32+/m0/s1
InChI Key UFQQXUKNLJUJRF-GCYFFZTGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H44O7
Molecular Weight 540.70 g/mol
Exact Mass 540.30870374 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.13
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,16Z,20R,24S)-6'-ethyl-24-hydroxy-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]-2,21-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.7860 78.60%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8772 87.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8399 83.99%
OATP1B3 inhibitior + 0.9170 91.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5614 56.14%
BSEP inhibitior + 0.9695 96.95%
P-glycoprotein inhibitior + 0.8059 80.59%
P-glycoprotein substrate + 0.7493 74.93%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8987 89.87%
CYP3A4 inhibition - 0.6538 65.38%
CYP2C9 inhibition - 0.8859 88.59%
CYP2C19 inhibition - 0.9104 91.04%
CYP2D6 inhibition - 0.9500 95.00%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.6892 68.92%
CYP inhibitory promiscuity - 0.8857 88.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4333 43.33%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9428 94.28%
Skin irritation + 0.6904 69.04%
Skin corrosion - 0.9230 92.30%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4004 40.04%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.7074 70.74%
skin sensitisation - 0.9189 91.89%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6530 65.30%
Acute Oral Toxicity (c) III 0.6309 63.09%
Estrogen receptor binding + 0.7625 76.25%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding - 0.5379 53.79%
Glucocorticoid receptor binding + 0.8335 83.35%
Aromatase binding + 0.7081 70.81%
PPAR gamma + 0.7287 72.87%
Honey bee toxicity + 0.8315 83.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9911 99.11%

Targets

Top

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 98.09% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.91% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.46% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.31% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.51% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 87.33% 86.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.06% 86.33%
CHEMBL1871 P10275 Androgen Receptor 86.90% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.76% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.62% 97.05%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.97% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.71% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.83% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.68% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.48% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.14% 94.80%
CHEMBL5255 O00206 Toll-like receptor 4 80.96% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.90% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.57% 98.95%

Plants that contains it

Top
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

Top
PubChem 101591927
LOTUS LTS0084363
wikiData Q104395603