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CID 22832373

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 1b13eb6e-86b9-4e0a-902b-0c8cef71ad37
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
SMILES (Canonical) CCCC(=O)OC1C(C2C(CCCC2(C3C14C5C(CC3)C(=O)OC5OC4O)C)(C)C)OC(=O)C
SMILES (Isomeric) CCCC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@]14[C@H]5[C@@H](CC3)C(=O)O[C@H]5OC4O)C)OC(=O)C
InChI InChI=1S/C26H38O8/c1-6-8-16(28)32-20-18(31-13(2)27)19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15-,17+,18-,19+,20-,22+,23?,25-,26+/m1/s1
InChI Key XMYXVLQEZYXOCY-ZAUYXDBESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O8
Molecular Weight 478.60 g/mol
Exact Mass 478.25666817 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-Acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate

2D Structure

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2D Structure of CID 22832373

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9715 97.15%
Caco-2 - 0.5736 57.36%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7548 75.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.8070 80.70%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7054 70.54%
P-glycoprotein inhibitior + 0.6198 61.98%
P-glycoprotein substrate - 0.5730 57.30%
CYP3A4 substrate + 0.6760 67.60%
CYP2C9 substrate - 0.8198 81.98%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.5652 56.52%
CYP2C9 inhibition - 0.7791 77.91%
CYP2C19 inhibition - 0.7647 76.47%
CYP2D6 inhibition - 0.9554 95.54%
CYP1A2 inhibition - 0.8759 87.59%
CYP2C8 inhibition + 0.5055 50.55%
CYP inhibitory promiscuity - 0.8847 88.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5724 57.24%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.5502 55.02%
Skin corrosion - 0.8723 87.23%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5109 51.09%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5422 54.22%
skin sensitisation - 0.8824 88.24%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5751 57.51%
Acute Oral Toxicity (c) III 0.5055 50.55%
Estrogen receptor binding + 0.7917 79.17%
Androgen receptor binding + 0.6369 63.69%
Thyroid receptor binding - 0.4912 49.12%
Glucocorticoid receptor binding + 0.6971 69.71%
Aromatase binding + 0.5522 55.22%
PPAR gamma + 0.6702 67.02%
Honey bee toxicity - 0.8106 81.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6068 60.68%
Fish aquatic toxicity + 0.9888 98.88%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.06% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.84% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.50% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 90.37% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 89.85% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.35% 92.62%
CHEMBL4040 P28482 MAP kinase ERK2 88.92% 83.82%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.64% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.55% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.52% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.23% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.92% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.88% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.89% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.17% 94.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.45% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.36% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.16% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.01% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.59% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.51% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.75% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.87% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.79% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.37% 85.14%

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 22832373
LOTUS LTS0116299
wikiData Q105331518