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methyl (1R,2S,3R,4S,9R,10R,13R,14R)-3-acetyloxy-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

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 98b65606-90ba-45bd-a94f-7673724c9508
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl (1R,2S,3R,4S,9R,10R,13R,14R)-3-acetyloxy-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H40O8/c1-7-9-18(29)35-22-20(34-15(2)28)21-25(3,4)12-8-13-26(21,5)17-11-10-16(23(30)32-6)19-24(31)33-14-27(17,19)22/h16-17,19-22H,7-14H2,1-6H3/t16-,17-,19+,20-,21+,22-,26-,27-/m1/s1
InChI Key HSNFEZIDNHOEMW-UEZFYZMHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O8
Molecular Weight 492.60 g/mol
Exact Mass 492.27231823 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1R,2S,3R,4S,9R,10R,13R,14R)-3-acetyloxy-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9903 99.03%
Caco-2 - 0.5157 51.57%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7601 76.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8232 82.32%
OATP1B3 inhibitior + 0.9762 97.62%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9269 92.69%
P-glycoprotein inhibitior + 0.8106 81.06%
P-glycoprotein substrate + 0.5528 55.28%
CYP3A4 substrate + 0.6911 69.11%
CYP2C9 substrate - 0.7947 79.47%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.7215 72.15%
CYP2C9 inhibition - 0.6714 67.14%
CYP2C19 inhibition - 0.6771 67.71%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.9017 90.17%
CYP2C8 inhibition + 0.5367 53.67%
CYP inhibitory promiscuity - 0.8158 81.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6177 61.77%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.8724 87.24%
Skin irritation - 0.7661 76.61%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6445 64.45%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5297 52.97%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.6034 60.34%
Acute Oral Toxicity (c) III 0.6097 60.97%
Estrogen receptor binding + 0.8379 83.79%
Androgen receptor binding + 0.6578 65.78%
Thyroid receptor binding + 0.5686 56.86%
Glucocorticoid receptor binding + 0.7865 78.65%
Aromatase binding + 0.6082 60.82%
PPAR gamma + 0.6750 67.50%
Honey bee toxicity - 0.7582 75.82%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5368 53.68%
Fish aquatic toxicity + 0.9839 98.39%

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 97.83% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.18% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.62% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.03% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.00% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.27% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.54% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 90.28% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 89.93% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.89% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.20% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.46% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.01% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.83% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.82% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.14% 93.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.96% 82.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.19% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.62% 95.89%
CHEMBL1871 P10275 Androgen Receptor 83.41% 96.43%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.30% 89.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.92% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.56% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.22% 97.47%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.76% 97.28%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.61% 98.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.41% 94.00%

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 15818339
LOTUS LTS0026685
wikiData Q105033133