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[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-diacetyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-4,8-bis(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-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 fe6ea73a-aea7-497a-b22b-5a80abfb4ea3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-diacetyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-4,8-bis(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H43N3O12/c1-22(2)29-13-14-30(53-35(48)26-10-7-15-43-19-26)42-33(29)40(6,57-39(42)51)38(55-37(50)28-12-9-17-45-21-28)41(56-25(5)47)18-23(3)32(31(41)34(42)52-24(4)46)54-36(49)27-11-8-16-44-20-27/h7-17,19-21,23,29-34,38-39,51H,1,18H2,2-6H3/t23-,29+,30+,31+,32-,33-,34+,38+,39+,40+,41+,42-/m0/s1
InChI Key QIYPGGNMQGWUNH-JSBYCAPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H43N3O12
Molecular Weight 781.80 g/mol
Exact Mass 781.28467382 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.22
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-diacetyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-4,8-bis(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-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 + 0.9551 95.51%
Caco-2 - 0.8388 83.88%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5534 55.34%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8685 86.85%
OATP1B3 inhibitior + 0.8397 83.97%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9902 99.02%
P-glycoprotein inhibitior + 0.8415 84.15%
P-glycoprotein substrate + 0.6197 61.97%
CYP3A4 substrate + 0.6904 69.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition + 0.6914 69.14%
CYP2C9 inhibition - 0.7868 78.68%
CYP2C19 inhibition - 0.7110 71.10%
CYP2D6 inhibition - 0.9134 91.34%
CYP1A2 inhibition - 0.6834 68.34%
CYP2C8 inhibition + 0.8163 81.63%
CYP inhibitory promiscuity - 0.6467 64.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4190 41.90%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7373 73.73%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5670 56.70%
skin sensitisation - 0.7711 77.11%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6816 68.16%
Acute Oral Toxicity (c) III 0.4422 44.22%
Estrogen receptor binding + 0.7454 74.54%
Androgen receptor binding + 0.6972 69.72%
Thyroid receptor binding + 0.6691 66.91%
Glucocorticoid receptor binding + 0.6906 69.06%
Aromatase binding + 0.5495 54.95%
PPAR gamma + 0.7255 72.55%
Honey bee toxicity - 0.6397 63.97%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5133 51.33%
Fish aquatic toxicity + 0.9670 96.70%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.10% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.99% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.62% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 95.37% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 93.94% 90.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.70% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.93% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.82% 94.80%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.39% 85.30%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.89% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.69% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.50% 89.34%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.60% 81.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.37% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.93% 94.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.08% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.02% 89.00%
CHEMBL5028 O14672 ADAM10 82.83% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.59% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.33% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.02% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.69% 83.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10533262
LOTUS LTS0027840
wikiData Q105222477