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(5-methyl-2-methylidenehexyl) (Z,2S)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-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 b5f0fdb6-018b-4acf-b092-752ece5a2ca2
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (5-methyl-2-methylidenehexyl) (Z,2S)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8+,14-13-,15-9-,17-10+,20-12-,29-23+/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m0/s1
InChI Key XYYABYHBQHRGAT-QMGAAPKKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60O9
Molecular Weight 696.90 g/mol
Exact Mass 696.42373349 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.41
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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C19903

2D Structure

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2D Structure of (5-methyl-2-methylidenehexyl) (Z,2S)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7665 76.65%
Caco-2 - 0.8490 84.90%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8308 83.08%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.7741 77.41%
OATP1B3 inhibitior + 0.8293 82.93%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9650 96.50%
P-glycoprotein inhibitior + 0.7800 78.00%
P-glycoprotein substrate + 0.7469 74.69%
CYP3A4 substrate + 0.7299 72.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9022 90.22%
CYP3A4 inhibition - 0.6145 61.45%
CYP2C9 inhibition - 0.8810 88.10%
CYP2C19 inhibition - 0.8814 88.14%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.8529 85.29%
CYP2C8 inhibition + 0.6858 68.58%
CYP inhibitory promiscuity - 0.9691 96.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5983 59.83%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.5442 54.42%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7352 73.52%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5782 57.82%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7199 71.99%
Acute Oral Toxicity (c) III 0.7217 72.17%
Estrogen receptor binding + 0.8087 80.87%
Androgen receptor binding + 0.6608 66.08%
Thyroid receptor binding + 0.5347 53.47%
Glucocorticoid receptor binding + 0.7181 71.81%
Aromatase binding + 0.5215 52.15%
PPAR gamma + 0.7015 70.15%
Honey bee toxicity - 0.5980 59.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9713 97.13%

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
CHEMBL230 P35354 Cyclooxygenase-2 98.27% 89.63%
CHEMBL4040 P28482 MAP kinase ERK2 98.20% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 95.89% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.00% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.25% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.51% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 92.04% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 91.35% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.29% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.07% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.93% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.90% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 90.28% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.85% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.73% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.25% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.82% 99.23%
CHEMBL2581 P07339 Cathepsin D 84.92% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.22% 85.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.86% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.67% 90.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.04% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.01% 96.77%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.98% 92.32%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.46% 95.89%

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 56928132
LOTUS LTS0175427
wikiData Q105344741