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L 681217

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 49e95c60-470f-4d16-b527-780b627cd9aa
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (2E,4E,6E)-7-[3-hydroxy-5-[(4E,6E)-3-methoxy-4-methyl-8-[2-[2,4,5-trihydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]butanoylamino]octa-4,6-dien-2-yl]oxolan-2-yl]hepta-2,4,6-trienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H53NO10/c1-7-9-12-19-31-35(5,43)30(39)23-36(44,47-31)26(8-2)34(42)37-21-16-15-17-24(3)33(45-6)25(4)29-22-27(38)28(46-29)18-13-10-11-14-20-32(40)41/h7,9-20,25-31,33,38-39,43-44H,8,21-23H2,1-6H3,(H,37,42)(H,40,41)/b9-7+,11-10+,16-15+,18-13+,19-12+,20-14+,24-17+
InChI Key OSKAZZUZQORABG-UQKUNJBPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H53NO10
Molecular Weight 659.80 g/mol
Exact Mass 659.36694689 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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L 681217
L-681,217
(2E,4E,6E)-7-(3-hydroxy-5-((4E,6E)-3-methoxy-4-methyl-8-(2-(2,4,5-trihydroxy-5-methyl-6-((1E,3E)-penta-1,3-dien-1-yl)tetrahydro-2H-pyran-2-yl)butanamido)octa-4,6-dien-2-yl)tetrahydrofuran-2-yl)hepta-2,4,6-trienoic acid
(2E,4E,6E)-7-[3-HYDROXY-5-[(4E,6E)-3-METHOXY-4-METHYL-8-[2-[2,4,5-TRIH YDROXY-5-METHYL-6-[(1E,3E)-PENTA-1,3-DIENYL]OXAN-2-YL]BUTANOYLAMINO]OC TA-4,6-DIEN-2-YL]OXOLAN-2-YL]HEPTA-2,4,6-TRIENOIC ACID
Antibiotic L-681,217
(2E,4E,6E)-7-[3-hydroxy-5-[(4E,6E)-3-methoxy-4-methyl-8-[2-[2,4,5-trihydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]butanoylamino]octa-4,6-dien-2-yl]oxolan-2-yl]hepta-2,4,6-trienoic acid
AKOS040746007
2,4,6-Heptatrienoic acid, 7-(tetrahydro-3-hydroxy-5-(2-methoxy-1,3-dimethyl-7-((1-oxo-2-(tetrahydro-2,4,5-trihydroxy-5-methyl-6-(1,3-pentadienyl)-2H-pyran-2-yl)butyl)amino)-3,5-heptadienyl)-2-furanyl)-

2D Structure

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2D Structure of L 681217

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5275 52.75%
Caco-2 - 0.8528 85.28%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7236 72.36%
OATP2B1 inhibitior + 0.5747 57.47%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8480 84.80%
P-glycoprotein inhibitior + 0.7381 73.81%
P-glycoprotein substrate + 0.7719 77.19%
CYP3A4 substrate + 0.7130 71.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8587 85.87%
CYP2C19 inhibition - 0.8824 88.24%
CYP2D6 inhibition - 0.9129 91.29%
CYP1A2 inhibition - 0.8240 82.40%
CYP2C8 inhibition + 0.6294 62.94%
CYP inhibitory promiscuity - 0.9182 91.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5647 56.47%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9247 92.47%
Skin irritation - 0.7389 73.89%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7601 76.01%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5525 55.25%
skin sensitisation - 0.8376 83.76%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5109 51.09%
Acute Oral Toxicity (c) III 0.5506 55.06%
Estrogen receptor binding + 0.7422 74.22%
Androgen receptor binding + 0.6467 64.67%
Thyroid receptor binding + 0.5947 59.47%
Glucocorticoid receptor binding + 0.7397 73.97%
Aromatase binding + 0.5200 52.00%
PPAR gamma + 0.6691 66.91%
Honey bee toxicity - 0.6578 65.78%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7141 71.41%

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 97.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.41% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 93.54% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.28% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.81% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 90.49% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.39% 96.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.44% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.15% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.43% 95.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.03% 92.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.95% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.82% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.53% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 85.15% 98.59%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.07% 95.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.00% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.31% 89.34%
CHEMBL4208 P20618 Proteasome component C5 83.42% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.92% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.85% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.54% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.02% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.88% 92.62%
CHEMBL5028 O14672 ADAM10 81.63% 97.50%
CHEMBL3837 P07711 Cathepsin L 80.86% 96.61%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.79% 95.83%
CHEMBL1937 Q92769 Histone deacetylase 2 80.42% 94.75%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.39% 94.66%
CHEMBL236 P41143 Delta opioid receptor 80.37% 99.35%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.19% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.06% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 6439903
LOTUS LTS0211261
wikiData Q105199017