PlantaeDB Logo
Login Sign-up

[22,24-Diacetyloxy-20-(acetyloxymethyl)-19,21,25-trihydroxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate

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 103798ce-f9c0-4f1c-b02d-df954d3d2afa
Taxonomy Alkaloids and derivatives
IUPAC Name [22,24-diacetyloxy-20-(acetyloxymethyl)-19,21,25-trihydroxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILES (Canonical) CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)O)COC(=O)C)O)OC(=O)C6=CN(C(=O)C=C6)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)OC(=O)C)OC(=O)C)O)COC(=O)C)O)OC(=O)C6=CN(C(=O)C=C6)C)C
InChI InChI=1S/C39H46N2O17/c1-17-18(2)33(48)57-32-28(56-34(49)22-11-12-24(45)41(8)14-22)30(47)38(16-52-19(3)42)29(46)27(54-20(4)43)25-31(55-21(5)44)39(38,37(32,7)51)58-36(25,6)15-53-35(50)23-10-9-13-40-26(17)23/h9-14,17-18,25,27-32,46-47,51H,15-16H2,1-8H3
InChI Key LTLNQRCODBLXNO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H46N2O17
Molecular Weight 814.80 g/mol
Exact Mass 814.27964800 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.12
H-Bond Acceptor 19
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [22,24-Diacetyloxy-20-(acetyloxymethyl)-19,21,25-trihydroxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6086 60.86%
Caco-2 - 0.8538 85.38%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.3947 39.47%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.8336 83.36%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9044 90.44%
BSEP inhibitior + 0.9812 98.12%
P-glycoprotein inhibitior + 0.8074 80.74%
P-glycoprotein substrate + 0.7871 78.71%
CYP3A4 substrate + 0.7265 72.65%
CYP2C9 substrate - 0.5986 59.86%
CYP2D6 substrate - 0.8802 88.02%
CYP3A4 inhibition - 0.8643 86.43%
CYP2C9 inhibition - 0.6661 66.61%
CYP2C19 inhibition - 0.6858 68.58%
CYP2D6 inhibition - 0.9143 91.43%
CYP1A2 inhibition - 0.7588 75.88%
CYP2C8 inhibition + 0.7160 71.60%
CYP inhibitory promiscuity - 0.5300 53.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5204 52.04%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.8094 80.94%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7152 71.52%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8937 89.37%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6626 66.26%
Acute Oral Toxicity (c) III 0.5182 51.82%
Estrogen receptor binding + 0.7914 79.14%
Androgen receptor binding + 0.7506 75.06%
Thyroid receptor binding + 0.6696 66.96%
Glucocorticoid receptor binding + 0.7676 76.76%
Aromatase binding + 0.6458 64.58%
PPAR gamma + 0.7735 77.35%
Honey bee toxicity - 0.7122 71.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.8678 86.78%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.98% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.16% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.94% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.67% 91.49%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.39% 81.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.09% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.58% 94.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.51% 93.10%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.97% 96.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.74% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.20% 89.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.05% 94.42%
CHEMBL3891 P07384 Calpain 1 89.04% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.79% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.51% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.97% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.76% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.36% 95.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.38% 89.34%
CHEMBL4208 P20618 Proteasome component C5 83.94% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.73% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.62% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.53% 96.67%
CHEMBL5028 O14672 ADAM10 81.75% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.53% 94.75%

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.
There are no matching plants.

Cross-Links

Top
PubChem 4687873
LOTUS LTS0003818
wikiData Q105157007