PlantaeDB Logo
Login Sign-up

6'-Ethyl-7-hydroxy-10-(hydroxymethyl)-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-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

Top
Internal ID ecfe4a80-6d3f-4643-aebe-6e4343f6118a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name 6'-ethyl-7-hydroxy-10-(hydroxymethyl)-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44O6/c1-6-30-22(4)12-13-32(38-30)18-26-16-25(37-32)11-10-21(3)14-20(2)8-7-9-24(19-33)27-17-29(34)23(5)15-28(27)31(35)36-26/h7-10,15,17,20,22,25-26,30,33-34H,6,11-14,16,18-19H2,1-5H3
InChI Key CYJZPVCNDSUHMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H44O6
Molecular Weight 524.70 g/mol
Exact Mass 524.31378912 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.63
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6'-Ethyl-7-hydroxy-10-(hydroxymethyl)-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9554 95.54%
Caco-2 - 0.7510 75.10%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8050 80.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior + 0.9090 90.90%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9867 98.67%
P-glycoprotein inhibitior + 0.8201 82.01%
P-glycoprotein substrate + 0.6324 63.24%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8344 83.44%
CYP3A4 inhibition + 0.6167 61.67%
CYP2C9 inhibition - 0.8591 85.91%
CYP2C19 inhibition - 0.5797 57.97%
CYP2D6 inhibition - 0.8916 89.16%
CYP1A2 inhibition + 0.5222 52.22%
CYP2C8 inhibition + 0.7482 74.82%
CYP inhibitory promiscuity - 0.7539 75.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6692 66.92%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9379 93.79%
Skin irritation - 0.7320 73.20%
Skin corrosion - 0.9644 96.44%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7564 75.64%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.7158 71.58%
skin sensitisation - 0.8135 81.35%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7643 76.43%
Acute Oral Toxicity (c) III 0.5838 58.38%
Estrogen receptor binding + 0.8914 89.14%
Androgen receptor binding + 0.6610 66.10%
Thyroid receptor binding + 0.5749 57.49%
Glucocorticoid receptor binding + 0.9048 90.48%
Aromatase binding + 0.7982 79.82%
PPAR gamma + 0.6719 67.19%
Honey bee toxicity - 0.5342 53.42%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9926 99.26%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.02% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.84% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.82% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.10% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.07% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.43% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.35% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.33% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.48% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.97% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.25% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.59% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.15% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.02% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.72% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.63% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 81.57% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.48% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.15% 86.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.09% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.89% 92.62%

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 73319387
LOTUS LTS0109972
wikiData Q103818177