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[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-diacetyloxy-14-benzoyloxy-15-hydroxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-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 45bc8b9d-f6ed-459b-8fe4-92fc36f74813
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-14-benzoyloxy-15-hydroxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] pyridine-3-carboxylate
SMILES (Canonical) CCC(=O)OC1C(CC2(C1C(C34C(C=CC(C3C(C2OC(=O)C5=CN=CC=C5)(OC4O)C)C(=C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@]34[C@@H](C=C[C@@H]([C@H]3[C@]([C@H]2OC(=O)C5=CN=CC=C5)(O[C@H]4O)C)C(=C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C40H45NO12/c1-8-29(44)50-31-22(4)19-39(52-24(6)43)30(31)33(48-23(5)42)40-28(49-34(45)25-13-10-9-11-14-25)17-16-27(21(2)3)32(40)38(7,53-37(40)47)36(39)51-35(46)26-15-12-18-41-20-26/h9-18,20,22,27-28,30-33,36-37,47H,2,8,19H2,1,3-7H3/t22-,27+,28+,30+,31-,32-,33+,36+,37+,38+,39+,40-/m0/s1
InChI Key BEUFBQVEVMOJCV-XMCSAVGTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H45NO12
Molecular Weight 731.80 g/mol
Exact Mass 731.29417587 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 13
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-14-benzoyloxy-15-hydroxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-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 + 0.9692 96.92%
Caco-2 - 0.8348 83.48%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4793 47.93%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8444 84.44%
OATP1B3 inhibitior + 0.8102 81.02%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9947 99.47%
P-glycoprotein inhibitior + 0.8531 85.31%
P-glycoprotein substrate + 0.7056 70.56%
CYP3A4 substrate + 0.6981 69.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition + 0.6317 63.17%
CYP2C9 inhibition - 0.7408 74.08%
CYP2C19 inhibition - 0.6608 66.08%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.6851 68.51%
CYP2C8 inhibition + 0.8717 87.17%
CYP inhibitory promiscuity + 0.5130 51.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.3978 39.78%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7466 74.66%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6848 68.48%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5454 54.54%
skin sensitisation - 0.7558 75.58%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8340 83.40%
Acute Oral Toxicity (c) III 0.5080 50.80%
Estrogen receptor binding + 0.7532 75.32%
Androgen receptor binding + 0.6957 69.57%
Thyroid receptor binding + 0.6651 66.51%
Glucocorticoid receptor binding + 0.6990 69.90%
Aromatase binding + 0.5642 56.42%
PPAR gamma + 0.7516 75.16%
Honey bee toxicity - 0.6541 65.41%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5410 54.10%
Fish aquatic toxicity + 0.9746 97.46%

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 99.09% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.87% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.34% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.28% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.37% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.75% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.11% 93.10%
CHEMBL2996 Q05655 Protein kinase C delta 92.38% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.44% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.41% 94.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.06% 97.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.20% 94.08%
CHEMBL5028 O14672 ADAM10 85.82% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.43% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.96% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.50% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.52% 94.45%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.40% 97.50%

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 10628741
LOTUS LTS0081310
wikiData Q104933571