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[(1S,4E,9S,10R,11Z,14R)-9-hydroxy-16-methoxy-1,4,11-trimethyl-7,17-dioxo-15-propan-2-yl-6,18-dioxatricyclo[12.4.0.05,9]octadeca-4,11,15-trien-10-yl] acetate

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 44334eaf-bc76-42e5-947a-304b47ada8fc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,4E,9S,10R,11Z,14R)-9-hydroxy-16-methoxy-1,4,11-trimethyl-7,17-dioxo-15-propan-2-yl-6,18-dioxatricyclo[12.4.0.05,9]octadeca-4,11,15-trien-10-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H34O8/c1-13(2)19-17-9-8-14(3)21(31-16(5)26)25(29)12-18(27)32-22(25)15(4)10-11-24(17,6)33-23(28)20(19)30-7/h8,13,17,21,29H,9-12H2,1-7H3/b14-8-,22-15+/t17-,21-,24+,25+/m1/s1
InChI Key WSJAHUXFDVXVRY-YAAOFLHBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O8
Molecular Weight 462.50 g/mol
Exact Mass 462.22536804 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.49
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 [(1S,4E,9S,10R,11Z,14R)-9-hydroxy-16-methoxy-1,4,11-trimethyl-7,17-dioxo-15-propan-2-yl-6,18-dioxatricyclo[12.4.0.05,9]octadeca-4,11,15-trien-10-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9740 97.40%
Caco-2 + 0.5105 51.05%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8208 82.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8630 86.30%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9650 96.50%
P-glycoprotein inhibitior + 0.7225 72.25%
P-glycoprotein substrate - 0.6559 65.59%
CYP3A4 substrate + 0.6776 67.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8992 89.92%
CYP3A4 inhibition - 0.5907 59.07%
CYP2C9 inhibition - 0.8501 85.01%
CYP2C19 inhibition - 0.8922 89.22%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.6904 69.04%
CYP2C8 inhibition - 0.5783 57.83%
CYP inhibitory promiscuity - 0.9559 95.59%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4433 44.33%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8529 85.29%
Skin irritation + 0.5338 53.38%
Skin corrosion - 0.8946 89.46%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4712 47.12%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.6416 64.16%
skin sensitisation - 0.8310 83.10%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7047 70.47%
Acute Oral Toxicity (c) I 0.4076 40.76%
Estrogen receptor binding + 0.8367 83.67%
Androgen receptor binding + 0.5824 58.24%
Thyroid receptor binding + 0.6144 61.44%
Glucocorticoid receptor binding + 0.8119 81.19%
Aromatase binding + 0.7597 75.97%
PPAR gamma + 0.6597 65.97%
Honey bee toxicity - 0.6658 66.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9495 94.95%

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 98.09% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.92% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.81% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.53% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.33% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.56% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.68% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.57% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.52% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.30% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.24% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.13% 86.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.19% 95.71%
CHEMBL299 P17252 Protein kinase C alpha 82.64% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.37% 99.23%
CHEMBL5028 O14672 ADAM10 82.24% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.08% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.24% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.20% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.79% 89.00%
CHEMBL4208 P20618 Proteasome component C5 80.48% 90.00%

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 122408995
LOTUS LTS0270484
wikiData Q105311891