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methyl 4-[4-[(E,1R,2R,7S)-9-[(2E,6S,7S,9S,10R,14S,15R,17E)-1-amino-18-[formyl(methyl)amino]-9,15-dimethoxy-6,10,14-trimethyl-1,13-dioxooctadeca-2,17-dien-7-yl]oxy-7-hydroxy-1-methoxy-2-methyl-3,9-dioxonon-4-enyl]-1,3-oxazol-2-yl]-1,3-oxazole-2-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 5f662c74-8c5c-4c11-8772-1738408d04ac
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl 4-[4-[(E,1R,2R,7S)-9-[(2E,6S,7S,9S,10R,14S,15R,17E)-1-amino-18-[formyl(methyl)amino]-9,15-dimethoxy-6,10,14-trimethyl-1,13-dioxooctadeca-2,17-dien-7-yl]oxy-7-hydroxy-1-methoxy-2-methyl-3,9-dioxonon-4-enyl]-1,3-oxazol-2-yl]-1,3-oxazole-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H64N4O14/c1-27(14-10-11-18-39(45)53)38(23-37(57-7)28(2)19-20-35(52)29(3)36(56-6)17-13-21-48(5)26-49)62-40(54)22-31(50)15-12-16-34(51)30(4)41(58-8)32-24-60-42(46-32)33-25-61-43(47-33)44(55)59-9/h11-13,16,18,21,24-31,36-38,41,50H,10,14-15,17,19-20,22-23H2,1-9H3,(H2,45,53)/b16-12+,18-11+,21-13+/t27-,28+,29+,30-,31-,36+,37-,38-,41+/m0/s1
InChI Key NWHQAZYYZFUYMW-CDXZFNIXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64N4O14
Molecular Weight 873.00 g/mol
Exact Mass 872.44190273 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 5.11
H-Bond Acceptor 16
H-Bond Donor 2
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4-[4-[(E,1R,2R,7S)-9-[(2E,6S,7S,9S,10R,14S,15R,17E)-1-amino-18-[formyl(methyl)amino]-9,15-dimethoxy-6,10,14-trimethyl-1,13-dioxooctadeca-2,17-dien-7-yl]oxy-7-hydroxy-1-methoxy-2-methyl-3,9-dioxonon-4-enyl]-1,3-oxazol-2-yl]-1,3-oxazole-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6495 64.95%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4806 48.06%
OATP2B1 inhibitior - 0.8533 85.33%
OATP1B1 inhibitior + 0.8136 81.36%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9876 98.76%
P-glycoprotein inhibitior + 0.7654 76.54%
P-glycoprotein substrate + 0.7867 78.67%
CYP3A4 substrate + 0.7212 72.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.5401 54.01%
CYP2C9 inhibition - 0.7714 77.14%
CYP2C19 inhibition - 0.7306 73.06%
CYP2D6 inhibition - 0.8864 88.64%
CYP1A2 inhibition - 0.7859 78.59%
CYP2C8 inhibition + 0.7671 76.71%
CYP inhibitory promiscuity - 0.8612 86.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5538 55.38%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.7857 78.57%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7836 78.36%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5407 54.07%
skin sensitisation - 0.8760 87.60%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5378 53.78%
Acute Oral Toxicity (c) III 0.6563 65.63%
Estrogen receptor binding + 0.8255 82.55%
Androgen receptor binding + 0.7440 74.40%
Thyroid receptor binding + 0.6141 61.41%
Glucocorticoid receptor binding + 0.7953 79.53%
Aromatase binding + 0.6080 60.80%
PPAR gamma + 0.7951 79.51%
Honey bee toxicity - 0.6071 60.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8073 80.73%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.93% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.08% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.54% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.32% 96.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.32% 87.67%
CHEMBL2581 P07339 Cathepsin D 91.52% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.47% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 91.19% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.22% 96.90%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.22% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.15% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.99% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.85% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.31% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.06% 97.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.17% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.02% 90.08%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.92% 97.47%
CHEMBL1900 P15121 Aldose reductase 82.52% 92.38%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.80% 100.00%

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 162818941
LOTUS LTS0157064
wikiData Q105186610