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[21,23,24-Triacetyloxy-22-(acetyloxymethyl)-15,19,20-trihydroxy-3,15,18-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.8.0.01,22.03,25.07,12]hexacosa-7(12),8,10-trien-26-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

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Internal ID b1cb9689-553e-451a-ad53-bd3be85d8ac2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [21,23,24-triacetyloxy-22-(acetyloxymethyl)-15,19,20-trihydroxy-3,15,18-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.8.0.01,22.03,25.07,12]hexacosa-7(12),8,10-trien-26-yl] benzoate
SMILES (Canonical) CC(=O)OCC12C(C(C(C3(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)C6=CC=CC=C6)C)O)O)OC(=O)C
SMILES (Isomeric) CC(=O)OCC12C(C(C(C3(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)C6=CC=CC=C6)C)O)O)OC(=O)C
InChI InChI=1S/C41H47NO18/c1-20(43)53-19-40-32(56-22(3)45)28(47)30(48)39(7)41(40)31(58-34(49)24-12-9-8-10-13-24)27(29(55-21(2)44)33(40)57-23(4)46)38(6,60-41)18-54-35(50)25-14-11-17-42-26(25)15-16-37(5,52)36(51)59-39/h8-14,17,27-33,47-48,52H,15-16,18-19H2,1-7H3
InChI Key GBZQOVFEPMVUAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

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There are no found synonyms.

2D Structure

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2D Structure of [21,23,24-Triacetyloxy-22-(acetyloxymethyl)-15,19,20-trihydroxy-3,15,18-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.8.0.01,22.03,25.07,12]hexacosa-7(12),8,10-trien-26-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8218 82.18%
Caco-2 - 0.8437 84.37%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4689 46.89%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8412 84.12%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9905 99.05%
P-glycoprotein inhibitior + 0.8176 81.76%
P-glycoprotein substrate + 0.6735 67.35%
CYP3A4 substrate + 0.7150 71.50%
CYP2C9 substrate - 0.8030 80.30%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition - 0.7974 79.74%
CYP2C9 inhibition - 0.8503 85.03%
CYP2C19 inhibition - 0.8523 85.23%
CYP2D6 inhibition - 0.9479 94.79%
CYP1A2 inhibition - 0.6466 64.66%
CYP2C8 inhibition + 0.8282 82.82%
CYP inhibitory promiscuity - 0.8892 88.92%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5353 53.53%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7863 78.63%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7198 71.98%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5266 52.66%
skin sensitisation - 0.8833 88.33%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.8006 80.06%
Acute Oral Toxicity (c) III 0.5712 57.12%
Estrogen receptor binding + 0.7844 78.44%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding + 0.6211 62.11%
Glucocorticoid receptor binding + 0.7284 72.84%
Aromatase binding + 0.6453 64.53%
PPAR gamma + 0.7681 76.81%
Honey bee toxicity - 0.7333 73.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8065 80.65%

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
CHEMBL2581 P07339 Cathepsin D 98.97% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.05% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.89% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.62% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 96.06% 91.49%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.98% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.33% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.31% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.11% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.99% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.25% 95.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.73% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.53% 89.00%
CHEMBL5028 O14672 ADAM10 87.67% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.28% 94.08%
CHEMBL4208 P20618 Proteasome component C5 86.72% 90.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.56% 96.67%
CHEMBL2535 P11166 Glucose transporter 85.78% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.82% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.12% 83.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.05% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.65% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.49% 95.50%
CHEMBL204 P00734 Thrombin 82.83% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.03% 97.25%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.05% 94.42%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.29% 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.
Gymnosporia buchananii

Cross-Links

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PubChem 162939476
LOTUS LTS0169886
wikiData Q105006167