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[19,24-Diacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-21,22-bis(2-methylpropanoyloxy)-20-(2-methylpropanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-9-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

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Internal ID d792c941-5070-48a3-9116-6a7900e15b13
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [19,24-diacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-21,22-bis(2-methylpropanoyloxy)-20-(2-methylpropanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-9-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)
SMILES (Isomeric)
InChI InChI=1S/C49H62N2O19/c1-22(2)40(55)63-21-48-38(69-42(57)24(5)6)34(66-41(56)23(3)4)33-36(64-27(9)52)49(48)47(12,61)37(35(39(48)65-28(10)53)67-44(59)29-14-15-32(54)51(13)19-29)68-43(58)26(8)25(7)30-16-17-50-18-31(30)45(60)62-20-46(33,11)70-49/h14-19,22-26,33-39,61H,20-21H2,1-13H3
InChI Key KVELVGIQXUNHLE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H62N2O19
Molecular Weight 983.00 g/mol
Exact Mass 982.39467775 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 21
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [19,24-Diacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-21,22-bis(2-methylpropanoyloxy)-20-(2-methylpropanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-9-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

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5179 51.79%
Caco-2 - 0.8554 85.54%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4547 45.47%
OATP2B1 inhibitior - 0.5778 57.78%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9885 98.85%
P-glycoprotein inhibitior + 0.7950 79.50%
P-glycoprotein substrate + 0.7775 77.75%
CYP3A4 substrate + 0.7248 72.48%
CYP2C9 substrate + 0.5985 59.85%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition - 0.7251 72.51%
CYP2C9 inhibition - 0.5471 54.71%
CYP2C19 inhibition - 0.5387 53.87%
CYP2D6 inhibition - 0.9055 90.55%
CYP1A2 inhibition - 0.5769 57.69%
CYP2C8 inhibition + 0.8186 81.86%
CYP inhibitory promiscuity - 0.5320 53.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4673 46.73%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.8276 82.76%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7037 70.37%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8928 89.28%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5372 53.72%
Acute Oral Toxicity (c) III 0.5429 54.29%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.7544 75.44%
Thyroid receptor binding + 0.6776 67.76%
Glucocorticoid receptor binding + 0.7757 77.57%
Aromatase binding + 0.6628 66.28%
PPAR gamma + 0.7864 78.64%
Honey bee toxicity - 0.6611 66.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8564 85.64%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.54% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.55% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.74% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.69% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 96.66% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.69% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.48% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.87% 95.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.43% 89.34%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.20% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.41% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 87.27% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.24% 91.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.52% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.75% 98.75%
CHEMBL4208 P20618 Proteasome component C5 85.35% 90.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.17% 93.10%
CHEMBL5028 O14672 ADAM10 85.07% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.72% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.15% 94.00%
CHEMBL202 P00374 Dihydrofolate reductase 84.00% 89.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.99% 89.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.91% 81.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.85% 96.90%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.81% 91.43%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.08% 96.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.06% 96.25%
CHEMBL3891 P07384 Calpain 1 81.02% 93.04%

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.
Semialarium mexicanum

Cross-Links

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PubChem 162868400
LOTUS LTS0196004
wikiData Q105146483