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[(4E,10E,12Z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.015,19.020,24]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl] 2-(cyclohexanecarbonylamino)propanoate

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 cbd955a1-65f6-4e85-8623-3ba5503758f7
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(4E,10E,12Z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.015,19.020,24]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl] 2-(cyclohexanecarbonylamino)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48N2O8/c1-21-12-11-15-25-18-26(39)19-27-34(25)45-29(32-30(44-4)20-31(40)38(27)32)17-10-6-9-16-28(22(2)33(21)41)46-36(43)23(3)37-35(42)24-13-7-5-8-14-24/h6,9-10,12,17-19,22-24,28-30,32-33,39,41H,5,7-8,11,13-16,20H2,1-4H3,(H,37,42)/b9-6+,17-10-,21-12+
InChI Key QOCVCLXEQORBEY-APUNVNHRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N2O8
Molecular Weight 636.80 g/mol
Exact Mass 636.34106649 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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[(4E,10E,12Z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.015,19.020,24]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl] 2-(cyclohexanecarbonylamino)propanoate

2D Structure

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2D Structure of [(4E,10E,12Z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.015,19.020,24]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl] 2-(cyclohexanecarbonylamino)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9146 91.46%
Caco-2 - 0.8136 81.36%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7687 76.87%
OATP2B1 inhibitior - 0.7087 70.87%
OATP1B1 inhibitior + 0.8170 81.70%
OATP1B3 inhibitior + 0.9054 90.54%
MATE1 inhibitior - 0.8446 84.46%
OCT2 inhibitior - 0.7393 73.93%
BSEP inhibitior + 0.9216 92.16%
P-glycoprotein inhibitior + 0.8050 80.50%
P-glycoprotein substrate + 0.7135 71.35%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8305 83.05%
CYP3A4 inhibition - 0.6979 69.79%
CYP2C9 inhibition - 0.7927 79.27%
CYP2C19 inhibition - 0.7744 77.44%
CYP2D6 inhibition - 0.8708 87.08%
CYP1A2 inhibition - 0.7829 78.29%
CYP2C8 inhibition + 0.7344 73.44%
CYP inhibitory promiscuity - 0.7490 74.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5127 51.27%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9389 93.89%
Skin irritation - 0.7911 79.11%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6870 68.70%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5428 54.28%
skin sensitisation - 0.8797 87.97%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7297 72.97%
Acute Oral Toxicity (c) III 0.6116 61.16%
Estrogen receptor binding + 0.7786 77.86%
Androgen receptor binding + 0.7436 74.36%
Thyroid receptor binding - 0.5230 52.30%
Glucocorticoid receptor binding + 0.7667 76.67%
Aromatase binding + 0.5675 56.75%
PPAR gamma + 0.6913 69.13%
Honey bee toxicity - 0.6983 69.83%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9694 96.94%

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 98.15% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.73% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.10% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.01% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 93.62% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.36% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.81% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.29% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.18% 86.33%
CHEMBL217 P14416 Dopamine D2 receptor 91.01% 95.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.16% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.97% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 89.56% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 89.30% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.78% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.82% 95.89%
CHEMBL4072 P07858 Cathepsin B 87.74% 93.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.53% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.94% 97.09%
CHEMBL2535 P11166 Glucose transporter 85.86% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.00% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.79% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.93% 89.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.91% 95.34%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.64% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.30% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.74% 99.17%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 81.48% 94.05%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.92% 95.71%

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 20704747
LOTUS LTS0016631
wikiData Q105224811