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[18,22-Diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-21-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 e0d66437-e7cd-4133-926c-1bfc0a5574ac
Taxonomy Alkaloids and derivatives
IUPAC Name [18,22-diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-21-yl] benzoate
SMILES (Canonical) CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)C
SMILES (Isomeric) CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)C
InChI InChI=1S/C46H49NO17/c1-23-24(2)39(52)61-36-34(60-27(5)50)38(63-41(54)29-17-12-9-13-18-29)45(22-57-25(3)48)37(62-40(53)28-15-10-8-11-16-28)33(59-26(4)49)31-35(51)46(45,44(36,7)56)64-43(31,6)21-58-42(55)30-19-14-20-47-32(23)30/h8-20,23-24,31,33-38,51,56H,21-22H2,1-7H3
InChI Key YLSQEAMFRMMTIC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H49NO17
Molecular Weight 887.90 g/mol
Exact Mass 887.30004909 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 18
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [18,22-Diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-21-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 + 0.6560 65.60%
Caco-2 - 0.8519 85.19%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4470 44.70%
OATP2B1 inhibitior - 0.5776 57.76%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.9264 92.64%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9896 98.96%
P-glycoprotein inhibitior + 0.8487 84.87%
P-glycoprotein substrate + 0.7305 73.05%
CYP3A4 substrate + 0.7082 70.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8843 88.43%
CYP3A4 inhibition - 0.8882 88.82%
CYP2C9 inhibition - 0.8259 82.59%
CYP2C19 inhibition - 0.7853 78.53%
CYP2D6 inhibition - 0.9404 94.04%
CYP1A2 inhibition - 0.7067 70.67%
CYP2C8 inhibition + 0.6846 68.46%
CYP inhibitory promiscuity - 0.6096 60.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5315 53.15%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.8225 82.25%
Skin corrosion - 0.9416 94.16%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7785 77.85%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.8086 80.86%
Acute Oral Toxicity (c) III 0.5119 51.19%
Estrogen receptor binding + 0.7878 78.78%
Androgen receptor binding + 0.7567 75.67%
Thyroid receptor binding + 0.6669 66.69%
Glucocorticoid receptor binding + 0.7317 73.17%
Aromatase binding + 0.6202 62.02%
PPAR gamma + 0.7474 74.74%
Honey bee toxicity - 0.7294 72.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8723 87.23%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.51% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.26% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 98.20% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.24% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.47% 81.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.47% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.74% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.33% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.17% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.68% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.28% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.20% 94.00%
CHEMBL5028 O14672 ADAM10 85.08% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.35% 83.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.13% 94.42%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.18% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.87% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 81.18% 94.73%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.00% 96.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.79% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.73% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.52% 94.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.43% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.34% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.34% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.24% 95.89%
CHEMBL2535 P11166 Glucose transporter 80.12% 98.75%

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 85150403
LOTUS LTS0108832
wikiData Q105350287