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[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21,25-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-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 f78c08fb-b1ad-42e1-b3fb-b1cdf9a52944
Taxonomy Alkaloids and derivatives
IUPAC Name [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21,25-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H48N2O18/c1-18-19(2)35(50)60-33-30(59-36(51)24-12-13-26(48)43(9)15-24)34(58-23(6)47)40(17-54-20(3)44)31(49)29(56-21(4)45)27-32(57-22(5)46)41(40,39(33,8)53)61-38(27,7)16-55-37(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-34,49,53H,16-17H2,1-9H3/t18-,19+,27-,29-,30+,31-,32-,33+,34+,38+,39+,40-,41+/m1/s1
InChI Key OOZYNQOOJZTXAC-ANNCLGKJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H48N2O18
Molecular Weight 856.80 g/mol
Exact Mass 856.29021269 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 20
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21,25-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-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 - 0.4746 47.46%
Caco-2 - 0.8543 85.43%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.3733 37.33%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8301 83.01%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9044 90.44%
BSEP inhibitior + 0.9875 98.75%
P-glycoprotein inhibitior + 0.8148 81.48%
P-glycoprotein substrate + 0.7877 78.77%
CYP3A4 substrate + 0.7267 72.67%
CYP2C9 substrate - 0.5986 59.86%
CYP2D6 substrate - 0.8802 88.02%
CYP3A4 inhibition - 0.8154 81.54%
CYP2C9 inhibition - 0.6337 63.37%
CYP2C19 inhibition - 0.6767 67.67%
CYP2D6 inhibition - 0.9135 91.35%
CYP1A2 inhibition - 0.7517 75.17%
CYP2C8 inhibition + 0.7203 72.03%
CYP inhibitory promiscuity - 0.5828 58.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5028 50.28%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.8139 81.39%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7393 73.93%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5431 54.31%
skin sensitisation - 0.8989 89.89%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6972 69.72%
Acute Oral Toxicity (c) III 0.5322 53.22%
Estrogen receptor binding + 0.7938 79.38%
Androgen receptor binding + 0.7526 75.26%
Thyroid receptor binding + 0.6720 67.20%
Glucocorticoid receptor binding + 0.7682 76.82%
Aromatase binding + 0.6465 64.65%
PPAR gamma + 0.7790 77.90%
Honey bee toxicity - 0.7078 70.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.8905 89.05%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.79% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.73% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.50% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.31% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.28% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.93% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.19% 93.10%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.40% 81.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.17% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 92.88% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.72% 96.77%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.69% 94.42%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.65% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.64% 89.00%
CHEMBL3891 P07384 Calpain 1 87.10% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.02% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.00% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.03% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.91% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.19% 96.90%
CHEMBL4208 P20618 Proteasome component C5 82.71% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.39% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.18% 95.17%
CHEMBL5028 O14672 ADAM10 81.75% 97.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.55% 89.34%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.21% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.63% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.21% 97.79%

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 10102092
LOTUS LTS0125019
wikiData Q105195889