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CID 538552

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 5737c666-f1a1-4311-9952-c4250b83816e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate
SMILES (Canonical) CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-34(48)24-12-15-53-16-24)61-36(50)37(6,51)13-11-26-25(10-9-14-42-26)35(49)55-17-38(27,7)62-41/h9-10,12,14-16,27-33,51-52H,11,13,17-18H2,1-8H3
InChI Key JOKOHWLSQAZHFX-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C41H47NO20
Molecular Weight 873.80 g/mol
Exact Mass 873.26914289 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.86
H-Bond Acceptor 21
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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37239-48-8
JOKOHWLSQAZHFX-UHFFFAOYSA-N
CID 73321
AKOS040760755
FT-0775637
[20,22,23,25-Tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate

2D Structure

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2D Structure of CID 538552

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9026 90.26%
Caco-2 - 0.8447 84.47%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4680 46.80%
OATP2B1 inhibitior - 0.7222 72.22%
OATP1B1 inhibitior + 0.7900 79.00%
OATP1B3 inhibitior + 0.9092 90.92%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9765 97.65%
P-glycoprotein inhibitior + 0.8146 81.46%
P-glycoprotein substrate + 0.7010 70.10%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate + 0.5985 59.85%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition - 0.7677 76.77%
CYP2C9 inhibition - 0.8239 82.39%
CYP2C19 inhibition - 0.8263 82.63%
CYP2D6 inhibition - 0.9490 94.90%
CYP1A2 inhibition - 0.6687 66.87%
CYP2C8 inhibition + 0.8133 81.33%
CYP inhibitory promiscuity - 0.8038 80.38%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5297 52.97%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.7947 79.47%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7163 71.63%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5266 52.66%
skin sensitisation - 0.8878 88.78%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6818 68.18%
Acute Oral Toxicity (c) III 0.5373 53.73%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.7471 74.71%
Thyroid receptor binding + 0.6186 61.86%
Glucocorticoid receptor binding + 0.7366 73.66%
Aromatase binding + 0.6626 66.26%
PPAR gamma + 0.7910 79.10%
Honey bee toxicity - 0.7369 73.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.7847 78.47%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.88% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.86% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 97.42% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.45% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.65% 82.69%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.05% 90.17%
CHEMBL2039 P27338 Monoamine oxidase B 94.63% 92.51%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.40% 97.25%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.63% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.33% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.48% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.96% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.77% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.09% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.65% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.56% 93.10%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.38% 94.42%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.70% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.70% 91.07%
CHEMBL5028 O14672 ADAM10 83.60% 97.50%
CHEMBL2535 P11166 Glucose transporter 83.60% 98.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.45% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.95% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 82.47% 97.79%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.31% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.23% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.69% 96.77%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.48% 96.67%
CHEMBL4208 P20618 Proteasome component C5 80.55% 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.
Tripterygium wilfordii

Cross-Links

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PubChem 538552
LOTUS LTS0092603
wikiData Q105132390