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methyl (2E,5S,6R,7S,9S,10S,14R,15R,16R,17E)-7-[(3S,5R,7S,8S,9R)-9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-3-carbamoyloxy-7-hydroxy-9-methoxy-5,8-dimethylnonanoyl]oxy-18-[formyl(methyl)amino]-5,9,15-trimethoxy-6,10,14,16-tetramethyl-13-oxooctadeca-2,17-dienoate

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 6fd55118-4f0d-495b-bb84-ecedeaffb76c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl (2E,5S,6R,7S,9S,10S,14R,15R,16R,17E)-7-[(3S,5R,7S,8S,9R)-9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-3-carbamoyloxy-7-hydroxy-9-methoxy-5,8-dimethylnonanoyl]oxy-18-[formyl(methyl)amino]-5,9,15-trimethoxy-6,10,14,16-tetramethyl-13-oxooctadeca-2,17-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H75N5O16/c1-27(21-37(56)31(5)44(65-12)34-24-66-46(51-34)35-25-67-47(52-35)45(49)59)20-33(68-48(50)60)22-42(58)69-40(32(6)38(61-8)14-13-15-41(57)63-10)23-39(62-9)28(2)16-17-36(55)30(4)43(64-11)29(3)18-19-53(7)26-54/h13,15,18-19,24-33,37-40,43-44,56H,14,16-17,20-23H2,1-12H3,(H2,49,59)(H2,50,60)/b15-13+,19-18+/t27-,28-,29+,30-,31-,32+,33-,37-,38-,39-,40-,43+,44+/m0/s1
InChI Key ZBPDIZGDFWNENK-BPLOFOQASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H75N5O16
Molecular Weight 978.10 g/mol
Exact Mass 977.52088132 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 5.35
H-Bond Acceptor 18
H-Bond Donor 3
Rotatable Bonds 34

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2E,5S,6R,7S,9S,10S,14R,15R,16R,17E)-7-[(3S,5R,7S,8S,9R)-9-[2-(2-carbamoyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-3-carbamoyloxy-7-hydroxy-9-methoxy-5,8-dimethylnonanoyl]oxy-18-[formyl(methyl)amino]-5,9,15-trimethoxy-6,10,14,16-tetramethyl-13-oxooctadeca-2,17-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7912 79.12%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4668 46.68%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8157 81.57%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9600 96.00%
P-glycoprotein inhibitior + 0.7571 75.71%
P-glycoprotein substrate + 0.7897 78.97%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate - 0.8013 80.13%
CYP2D6 substrate - 0.8732 87.32%
CYP3A4 inhibition + 0.5361 53.61%
CYP2C9 inhibition - 0.7701 77.01%
CYP2C19 inhibition - 0.7255 72.55%
CYP2D6 inhibition - 0.8856 88.56%
CYP1A2 inhibition - 0.7617 76.17%
CYP2C8 inhibition + 0.7920 79.20%
CYP inhibitory promiscuity - 0.8709 87.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5459 54.59%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7835 78.35%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7293 72.93%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6586 65.86%
skin sensitisation - 0.8695 86.95%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4899 48.99%
Acute Oral Toxicity (c) III 0.6357 63.57%
Estrogen receptor binding + 0.7814 78.14%
Androgen receptor binding + 0.7541 75.41%
Thyroid receptor binding + 0.6113 61.13%
Glucocorticoid receptor binding + 0.7664 76.64%
Aromatase binding + 0.5974 59.74%
PPAR gamma + 0.7889 78.89%
Honey bee toxicity - 0.5904 59.04%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9047 90.47%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.72% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.74% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.31% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.65% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.24% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 93.17% 97.53%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 90.39% 87.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.90% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.45% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.22% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.14% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.07% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.14% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.80% 99.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.37% 100.00%
CHEMBL261 P00915 Carbonic anhydrase I 83.11% 96.76%
CHEMBL5028 O14672 ADAM10 80.71% 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 16104248
LOTUS LTS0177299
wikiData Q105370762