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3-hydroxy-N-[1-[[9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadec-9-enamide

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 7e0554bb-5954-4a09-a101-bfc1db2c1101
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-hydroxy-N-[1-[[9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadec-9-enamide
SMILES (Canonical) CCCCCCC=CCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)C(C)O)CC(C)C)CC(C)C)C)O
SMILES (Isomeric) CCCCCCC=CCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)C(C)O)CC(C)C)CC(C)C)C)O
InChI InChI=1S/C45H80N6O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-32(54)25-37(55)46-33(22-27(2)3)41(57)51-39-31(9)62-45(61)35(24-29(6)7)48-40(56)34(23-28(4)5)47-43(59)38(30(8)53)50-42(58)36(26-52)49-44(39)60/h15-16,27-36,38-39,52-54H,10-14,17-26H2,1-9H3,(H,46,55)(H,47,59)(H,48,56)(H,49,60)(H,50,58)(H,51,57)
InChI Key MZSMZYBORPEUEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H80N6O11
Molecular Weight 881.10 g/mol
Exact Mass 880.58850739 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-hydroxy-N-[1-[[9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadec-9-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6589 65.89%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6470 64.70%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.7999 79.99%
OATP1B3 inhibitior + 0.8736 87.36%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9207 92.07%
P-glycoprotein inhibitior + 0.7318 73.18%
P-glycoprotein substrate + 0.8656 86.56%
CYP3A4 substrate + 0.6877 68.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8608 86.08%
CYP3A4 inhibition + 0.5513 55.13%
CYP2C9 inhibition - 0.9213 92.13%
CYP2C19 inhibition - 0.9257 92.57%
CYP2D6 inhibition - 0.9179 91.79%
CYP1A2 inhibition - 0.9357 93.57%
CYP2C8 inhibition + 0.5428 54.28%
CYP inhibitory promiscuity - 0.9805 98.05%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6347 63.47%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.7773 77.73%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3868 38.68%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5297 52.97%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5798 57.98%
Acute Oral Toxicity (c) III 0.6885 68.85%
Estrogen receptor binding + 0.8129 81.29%
Androgen receptor binding + 0.6524 65.24%
Thyroid receptor binding + 0.5178 51.78%
Glucocorticoid receptor binding + 0.6539 65.39%
Aromatase binding + 0.6270 62.70%
PPAR gamma + 0.7483 74.83%
Honey bee toxicity - 0.8119 81.19%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6975 69.75%
Fish aquatic toxicity + 0.7951 79.51%

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
CHEMBL2581 P07339 Cathepsin D 99.74% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.69% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.98% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.68% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 97.25% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 97.19% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.67% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.44% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.32% 98.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.60% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.23% 96.90%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.84% 91.81%
CHEMBL4072 P07858 Cathepsin B 92.28% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.48% 90.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.88% 92.88%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.85% 94.66%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.62% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.48% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.79% 89.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.70% 90.24%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 88.49% 96.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.43% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.05% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.64% 90.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.23% 94.80%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.73% 95.00%
CHEMBL236 P41143 Delta opioid receptor 86.55% 99.35%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.26% 90.93%
CHEMBL4801 P29466 Caspase-1 85.90% 96.85%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.65% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 83.69% 90.20%
CHEMBL3401 O75469 Pregnane X receptor 83.67% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 83.60% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.47% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.02% 92.86%
CHEMBL1949 P62937 Cyclophilin A 82.80% 98.57%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.69% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 82.11% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.76% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.44% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 80.89% 98.03%
CHEMBL2514 O95665 Neurotensin receptor 2 80.88% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.55% 97.09%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.47% 92.12%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.12% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.10% 94.45%

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 162988231
LOTUS LTS0190119
wikiData Q104172208