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[(2R,4R,5S,6R)-6-ethyl-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9R,10S,11S,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate

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 7047de89-c957-4fa5-bd54-5d372ee857b3
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,4R,5S,6R)-6-ethyl-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9R,10S,11S,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate
SMILES (Canonical) CCC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C=C(C=C(C(=O)O2)C)C)C)O)C)C)OC)O)OC)OC(=O)C=CC(=O)N)C
SMILES (Isomeric) CC[C@@H]1[C@@H]([C@@H](C[C@@](O1)([C@H](C)[C@H]([C@@H](C)[C@@H]2[C@@H](/C=C/C=C(/C[C@H]([C@@H]([C@H](/C=C(/C=C(/C(=O)O2)\C)\C)C)O)C)\C)OC)O)OC)OC(=O)/C=C/C(=O)N)C
InChI InChI=1S/C39H61NO10/c1-12-30-27(7)32(48-34(42)17-16-33(40)41)21-39(47-11,50-30)29(9)36(44)28(8)37-31(46-10)15-13-14-22(2)18-24(4)35(43)25(5)19-23(3)20-26(6)38(45)49-37/h13-17,19-20,24-25,27-32,35-37,43-44H,12,18,21H2,1-11H3,(H2,40,41)/b15-13+,17-16+,22-14+,23-19+,26-20+/t24-,25+,27+,28-,29-,30-,31-,32-,35+,36+,37-,39-/m1/s1
InChI Key CDHGHPOTWUQUQJ-JPIBOOGESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H61NO10
Molecular Weight 703.90 g/mol
Exact Mass 703.42954714 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.11
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,4R,5S,6R)-6-ethyl-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9R,10S,11S,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7525 75.25%
Caco-2 - 0.8370 83.70%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5061 50.61%
OATP2B1 inhibitior - 0.7094 70.94%
OATP1B1 inhibitior + 0.8341 83.41%
OATP1B3 inhibitior + 0.9095 90.95%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9453 94.53%
P-glycoprotein inhibitior + 0.8069 80.69%
P-glycoprotein substrate + 0.7936 79.36%
CYP3A4 substrate + 0.7215 72.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8908 89.08%
CYP3A4 inhibition - 0.7789 77.89%
CYP2C9 inhibition - 0.8276 82.76%
CYP2C19 inhibition - 0.8025 80.25%
CYP2D6 inhibition - 0.9087 90.87%
CYP1A2 inhibition - 0.8732 87.32%
CYP2C8 inhibition + 0.7578 75.78%
CYP inhibitory promiscuity - 0.9100 91.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9115 91.15%
Carcinogenicity (trinary) Non-required 0.5753 57.53%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.7519 75.19%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3936 39.36%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8604 86.04%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8565 85.65%
Acute Oral Toxicity (c) III 0.5303 53.03%
Estrogen receptor binding + 0.7651 76.51%
Androgen receptor binding + 0.6559 65.59%
Thyroid receptor binding + 0.5391 53.91%
Glucocorticoid receptor binding + 0.7984 79.84%
Aromatase binding + 0.6292 62.92%
PPAR gamma + 0.7253 72.53%
Honey bee toxicity - 0.5955 59.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7507 75.07%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.61% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.91% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.44% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.94% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.91% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.59% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.71% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.36% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.37% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.35% 93.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.11% 94.80%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.03% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.82% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.81% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.22% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.05% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.21% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.10% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 85.68% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.38% 95.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.45% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.20% 96.77%

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 132838286
LOTUS LTS0110453
wikiData Q104954455