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methyl 2-[(1E,5R,6S,8S,9S,13R,14R,16E)-6-[(E,3R,8R,9S)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy-17-[formyl(methyl)amino]-8,14-dimethoxy-5,9,13-trimethyl-12-oxoheptadeca-1,16-dienyl]-1,3-oxazole-4-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 5892c80c-3b2a-4a7d-a9ad-53de7226473d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl 2-[(1E,5R,6S,8S,9S,13R,14R,16E)-6-[(E,3R,8R,9S)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy-17-[formyl(methyl)amino]-8,14-dimethoxy-5,9,13-trimethyl-12-oxoheptadeca-1,16-dienyl]-1,3-oxazole-4-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H64N4O14/c1-27(14-10-11-18-39-46-33(25-60-39)44(55)59-9)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(53)22-31(50)15-12-16-34(51)30(4)41(58-8)32-24-61-43(47-32)42(45)54/h11-13,16,18,21,24-31,36-38,41,50H,10,14-15,17,19-20,22-23H2,1-9H3,(H2,45,54)/b16-12+,18-11+,21-13+/t27-,28+,29+,30+,31-,36-,37+,38+,41+/m1/s1
InChI Key ZXRAPGWKFNGPQU-QHODZDMRSA-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 3.50
Atomic LogP (AlogP) 5.21
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 2-[(1E,5R,6S,8S,9S,13R,14R,16E)-6-[(E,3R,8R,9S)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy-17-[formyl(methyl)amino]-8,14-dimethoxy-5,9,13-trimethyl-12-oxoheptadeca-1,16-dienyl]-1,3-oxazole-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7355 73.55%
Caco-2 - 0.8563 85.63%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.3784 37.84%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8084 80.84%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9845 98.45%
P-glycoprotein inhibitior + 0.7699 76.99%
P-glycoprotein substrate + 0.7909 79.09%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8806 88.06%
CYP3A4 inhibition + 0.5659 56.59%
CYP2C9 inhibition - 0.7911 79.11%
CYP2C19 inhibition - 0.7712 77.12%
CYP2D6 inhibition - 0.8798 87.98%
CYP1A2 inhibition - 0.8136 81.36%
CYP2C8 inhibition + 0.7525 75.25%
CYP inhibitory promiscuity - 0.9157 91.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8728 87.28%
Carcinogenicity (trinary) Non-required 0.5614 56.14%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.7802 78.02%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7698 76.98%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5093 50.93%
skin sensitisation - 0.8822 88.22%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6290 62.90%
Acute Oral Toxicity (c) III 0.6743 67.43%
Estrogen receptor binding + 0.8340 83.40%
Androgen receptor binding + 0.7104 71.04%
Thyroid receptor binding + 0.6080 60.80%
Glucocorticoid receptor binding + 0.7910 79.10%
Aromatase binding + 0.6389 63.89%
PPAR gamma + 0.7971 79.71%
Honey bee toxicity - 0.6108 61.08%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7342 73.42%

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 97.52% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.90% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.50% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.38% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 93.50% 83.82%
CHEMBL2581 P07339 Cathepsin D 91.88% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.27% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 89.30% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 88.49% 90.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.02% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.62% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.34% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.13% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.35% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.09% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.88% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.66% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.49% 86.92%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.33% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.16% 99.23%

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 163195015
LOTUS LTS0243421
wikiData Q105385724