PlantaeDB Logo
Login Sign-up

[22,23,25-Triacetyloxy-21-(acetyloxymethyl)-15,20,26-trihydroxy-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] benzoate

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

Top
Internal ID 72022395-2744-4237-8a67-9320a7857037
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [22,23,25-triacetyloxy-21-(acetyloxymethyl)-15,20,26-trihydroxy-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] benzoate
SMILES (Canonical) CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)C(O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)O
SMILES (Isomeric) CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)C(O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)O
InChI InChI=1S/C41H47NO18/c1-20(43)53-19-40-30(47)29(58-34(48)24-12-9-8-10-13-24)32-39(7,52)41(40)31(56-22(3)45)27(28(55-21(2)44)33(40)57-23(4)46)38(6,60-41)18-54-35(49)25-14-11-17-42-26(25)15-16-37(5,51)36(50)59-32/h8-14,17,27-33,47,51-52H,15-16,18-19H2,1-7H3
InChI Key MQSRTNMHRIGGDK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H47NO18
Molecular Weight 841.80 g/mol
Exact Mass 841.27931365 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.70
H-Bond Acceptor 19
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [22,23,25-Triacetyloxy-21-(acetyloxymethyl)-15,20,26-trihydroxy-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] benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9026 90.26%
Caco-2 - 0.8460 84.60%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4680 46.80%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.9092 90.92%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9872 98.72%
P-glycoprotein inhibitior + 0.8223 82.23%
P-glycoprotein substrate + 0.6690 66.90%
CYP3A4 substrate + 0.7115 71.15%
CYP2C9 substrate - 0.8030 80.30%
CYP2D6 substrate - 0.8777 87.77%
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 + 0.8109 81.09%
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 - 0.9056 90.56%
Skin irritation - 0.7947 79.47%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6833 68.33%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5516 55.16%
skin sensitisation - 0.8878 88.78%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.7204 72.04%
Acute Oral Toxicity (c) III 0.5373 53.73%
Estrogen receptor binding + 0.7784 77.84%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding + 0.6306 63.06%
Glucocorticoid receptor binding + 0.7215 72.15%
Aromatase binding + 0.6439 64.39%
PPAR gamma + 0.7839 78.39%
Honey bee toxicity - 0.7483 74.83%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7847 78.47%

Targets

Top

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 98.42% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 98.15% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.49% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.42% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.31% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.14% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.30% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.24% 82.69%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.92% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.69% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.68% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.48% 94.62%
CHEMBL5028 O14672 ADAM10 87.27% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.05% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.00% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.06% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.77% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.56% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.30% 83.00%
CHEMBL2535 P11166 Glucose transporter 83.84% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.47% 96.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.21% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.48% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.36% 97.25%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.92% 87.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.43% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.20% 100.00%

Plants that contains it

Top
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

Top
PubChem 14604911
LOTUS LTS0167699
wikiData Q105170246