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[(1R,3Z,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate

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 edd05761-6e5f-4b28-aad0-8daf098225fb
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,3Z,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H60O15/c1-22(42)29-19-30-35-24(15-33(45)54-35)20-40(48,56-30)38(5,6)11-10-26-12-23(14-32(44)50-9)13-28(51-26)21-41(49)39(7,8)31(53-36(47)37(2,3)4)18-27(55-41)16-25(43)17-34(46)52-29/h10-11,14-15,22,25-31,35,42-43,48-49H,12-13,16-21H2,1-9H3/b11-10-,23-14+/t22-,25-,26+,27-,28+,29-,30-,31+,35+,40-,41+/m1/s1
InChI Key CYISYNAHSIYBII-JBYGJXHOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60O15
Molecular Weight 792.90 g/mol
Exact Mass 792.39322120 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3Z,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9838 98.38%
Caco-2 - 0.8540 85.40%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7815 78.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8142 81.42%
OATP1B3 inhibitior + 0.8892 88.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9003 90.03%
P-glycoprotein inhibitior + 0.7743 77.43%
P-glycoprotein substrate + 0.7899 78.99%
CYP3A4 substrate + 0.7400 74.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8919 89.19%
CYP3A4 inhibition - 0.8441 84.41%
CYP2C9 inhibition - 0.8844 88.44%
CYP2C19 inhibition - 0.8843 88.43%
CYP2D6 inhibition - 0.8920 89.20%
CYP1A2 inhibition - 0.8928 89.28%
CYP2C8 inhibition + 0.7527 75.27%
CYP inhibitory promiscuity - 0.8825 88.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4768 47.68%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.6159 61.59%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6653 66.53%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5837 58.37%
skin sensitisation - 0.7947 79.47%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.5819 58.19%
Estrogen receptor binding + 0.7575 75.75%
Androgen receptor binding + 0.7282 72.82%
Thyroid receptor binding + 0.5737 57.37%
Glucocorticoid receptor binding + 0.7652 76.52%
Aromatase binding + 0.6151 61.51%
PPAR gamma + 0.7424 74.24%
Honey bee toxicity - 0.6493 64.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5549 55.49%
Fish aquatic toxicity + 0.9297 92.97%

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 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.57% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.35% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 96.91% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.44% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 94.35% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.07% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.99% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.20% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.57% 92.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.07% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.76% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.97% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 87.69% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.38% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.15% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.42% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.27% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.65% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.87% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.61% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 80.94% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.79% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.77% 92.62%

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 162910755
LOTUS LTS0137731
wikiData Q104972354