[(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate

Details

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Internal ID 1a9b043e-ff80-42db-8004-c8b50972abab
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate
SMILES (Canonical) CC(C1(COC(=O)CC23C1(CCC2(OC(=O)C3)C)O)C)OC(=O)C
SMILES (Isomeric) C[C@@H]([C@]1(COC(=O)C[C@@]23[C@@]1(CC[C@@]2(OC(=O)C3)C)O)C)OC(=O)C
InChI InChI=1S/C17H24O7/c1-10(23-11(2)18)14(3)9-22-12(19)7-16-8-13(20)24-15(16,4)5-6-17(14,16)21/h10,21H,5-9H2,1-4H3/t10-,14+,15-,16-,17-/m0/s1
InChI Key OPHFJACTFYATET-XSBNRXJRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H24O7
Molecular Weight 340.40 g/mol
Exact Mass 340.15220310 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.11
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9679 96.79%
Caco-2 + 0.6634 66.34%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6954 69.54%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.9210 92.10%
OATP1B3 inhibitior + 0.9141 91.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6614 66.14%
BSEP inhibitior - 0.8896 88.96%
P-glycoprotein inhibitior - 0.7707 77.07%
P-glycoprotein substrate - 0.7866 78.66%
CYP3A4 substrate + 0.6168 61.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8525 85.25%
CYP3A4 inhibition - 0.8531 85.31%
CYP2C9 inhibition - 0.7830 78.30%
CYP2C19 inhibition - 0.8787 87.87%
CYP2D6 inhibition - 0.9678 96.78%
CYP1A2 inhibition - 0.7580 75.80%
CYP2C8 inhibition - 0.8939 89.39%
CYP inhibitory promiscuity - 0.9876 98.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6153 61.53%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.7374 73.74%
Skin irritation - 0.6352 63.52%
Skin corrosion - 0.9087 90.87%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4764 47.64%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.9164 91.64%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.7393 73.93%
Acute Oral Toxicity (c) III 0.3305 33.05%
Estrogen receptor binding + 0.7763 77.63%
Androgen receptor binding + 0.6294 62.94%
Thyroid receptor binding + 0.5412 54.12%
Glucocorticoid receptor binding + 0.6883 68.83%
Aromatase binding + 0.6299 62.99%
PPAR gamma - 0.6154 61.54%
Honey bee toxicity - 0.8388 83.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5350 53.50%
Fish aquatic toxicity + 0.9219 92.19%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.44% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.39% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.59% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.62% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.67% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 91.48% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.91% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.06% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.06% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.25% 89.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.34% 80.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.26% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.54% 91.07%

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.
Illicium parvifolium subsp. oligandrum

Cross-Links

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PubChem 25243170
LOTUS LTS0227877
wikiData Q105196239