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[(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate

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 fa2533a5-a2c6-4c68-aa12-e511b75d0d81
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate
SMILES (Canonical) CC1CCC2(CC3CC(O2)CC=C(CC(C=CCC4COC5C4C(C=C(C5O)COC(=O)C=C(C)C)C(=O)O3)C)C)OC1C
SMILES (Isomeric) C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(\C[C@H](/C=C\CC4COC5[C@@H]4[C@@H](C=C([C@H]5O)COC(=O)C=C(C)C)C(=O)O3)C)/C)OC1C
InChI InChI=1S/C36H52O8/c1-21(2)14-31(37)40-20-27-16-30-32-26(19-41-34(32)33(27)38)9-7-8-22(3)15-23(4)10-11-28-17-29(42-35(30)39)18-36(44-28)13-12-24(5)25(6)43-36/h7-8,10,14,16,22,24-26,28-30,32-34,38H,9,11-13,15,17-20H2,1-6H3/b8-7-,23-10-/t22-,24-,25?,26?,28+,29-,30+,32-,33+,34?,36-/m0/s1
InChI Key QSHJCXWGTCXGAX-ZCVXJSSDSA-N
Popularity 1 reference 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) 101.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.99
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9193 91.93%
Caco-2 - 0.8100 81.00%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8904 89.04%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.8282 82.82%
OATP1B3 inhibitior - 0.2242 22.42%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9694 96.94%
P-glycoprotein inhibitior + 0.7997 79.97%
P-glycoprotein substrate + 0.7805 78.05%
CYP3A4 substrate + 0.7371 73.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8998 89.98%
CYP3A4 inhibition - 0.7974 79.74%
CYP2C9 inhibition - 0.7633 76.33%
CYP2C19 inhibition - 0.8429 84.29%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.8290 82.90%
CYP2C8 inhibition + 0.7399 73.99%
CYP inhibitory promiscuity - 0.8907 89.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5780 57.80%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9383 93.83%
Skin irritation - 0.6007 60.07%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7397 73.97%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6374 63.74%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6432 64.32%
Acute Oral Toxicity (c) I 0.4382 43.82%
Estrogen receptor binding + 0.8176 81.76%
Androgen receptor binding + 0.7026 70.26%
Thyroid receptor binding - 0.5511 55.11%
Glucocorticoid receptor binding + 0.8274 82.74%
Aromatase binding + 0.5918 59.18%
PPAR gamma + 0.6838 68.38%
Honey bee toxicity - 0.4767 47.67%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9885 98.85%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.85% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.65% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.81% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.51% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.50% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.24% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.85% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.45% 94.73%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.50% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.21% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.98% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.69% 96.95%
CHEMBL5255 O00206 Toll-like receptor 4 84.01% 92.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.69% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 83.50% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.58% 95.89%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.31% 86.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.47% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.99% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.93% 99.23%
CHEMBL2581 P07339 Cathepsin D 80.45% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 80.14% 97.05%

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 101260926
LOTUS LTS0008823
wikiData Q105227003