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(4'S,5'S,6'S,10E,13R,14E,16E,21R,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[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 81e8e7f7-788a-4f39-b849-4a04690b8dfc
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (4'S,5'S,6'S,10E,13R,14E,16E,21R,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[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/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8+,22-11+,24-13+,26-10+/t21-,25-,27?,28?,29?,30-,31+,32+,33?,35?,36+/m0/s1
InChI Key YNFMRVVYUVPIAN-LCDXSDCESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H52O8
Molecular Weight 612.80 g/mol
Exact Mass 612.36621861 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4'S,5'S,6'S,10E,13R,14E,16E,21R,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[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 + 0.9788 97.88%
Caco-2 - 0.8376 83.76%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8140 81.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8463 84.63%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8369 83.69%
P-glycoprotein inhibitior + 0.8194 81.94%
P-glycoprotein substrate + 0.8861 88.61%
CYP3A4 substrate + 0.7181 71.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.9129 91.29%
CYP2C9 inhibition - 0.9089 90.89%
CYP2C19 inhibition - 0.9233 92.33%
CYP2D6 inhibition - 0.9175 91.75%
CYP1A2 inhibition - 0.9091 90.91%
CYP2C8 inhibition + 0.7350 73.50%
CYP inhibitory promiscuity - 0.9053 90.53%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4923 49.23%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9318 93.18%
Skin irritation - 0.5434 54.34%
Skin corrosion - 0.9365 93.65%
Ames mutagenesis - 0.5737 57.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6675 66.75%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.4759 47.59%
Acute Oral Toxicity (c) III 0.5086 50.86%
Estrogen receptor binding + 0.7858 78.58%
Androgen receptor binding + 0.8004 80.04%
Thyroid receptor binding - 0.5068 50.68%
Glucocorticoid receptor binding + 0.7727 77.27%
Aromatase binding + 0.6234 62.34%
PPAR gamma + 0.6848 68.48%
Honey bee toxicity + 0.7659 76.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9806 98.06%

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 96.86% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.26% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.15% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.60% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.28% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.22% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.42% 94.73%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.06% 93.40%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.16% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.64% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 84.13% 97.05%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.03% 97.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.94% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.80% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.50% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 83.41% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.53% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.17% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.05% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.77% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.04% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.81% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.74% 91.07%
CHEMBL2581 P07339 Cathepsin D 80.03% 98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162906057
LOTUS LTS0055220
wikiData Q105350910