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2-[6-(4,6-dimethyl-5-oxoocta-2,6-dien-2-yl)-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[7-hydroxy-20-(1-hydroxyethyl)-6-(methoxymethyl)-3,4-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]butanamide

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 6fee2051-bc81-46b3-b233-a99fa31b46cd
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[6-(4,6-dimethyl-5-oxoocta-2,6-dien-2-yl)-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[7-hydroxy-20-(1-hydroxyethyl)-6-(methoxymethyl)-3,4-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]butanamide
SMILES (Canonical) CCC(C(=O)NC1C(OC(=O)C(NC(=O)C2CCCNN2C(=O)C(N(C(=O)C(N(C(=O)C3CCCNN3C1=O)O)COC)C)C)C(C)O)C(C)C)(C4(CCC(C(O4)C(=CC(C)C(=O)C(=CC)C)C)C)O)O
SMILES (Isomeric) CCC(C(=O)NC1C(OC(=O)C(NC(=O)C2CCCNN2C(=O)C(N(C(=O)C(N(C(=O)C3CCCNN3C1=O)O)COC)C)C)C(C)O)C(C)C)(C4(CCC(C(O4)C(=CC(C)C(=O)C(=CC)C)C)C)O)O
InChI InChI=1S/C48H78N8O15/c1-13-26(5)37(58)28(7)23-29(8)39-27(6)19-20-48(67,71-39)47(66,14-2)46(65)52-36-38(25(3)4)70-45(64)35(31(10)57)51-40(59)32-17-15-21-49-54(32)41(60)30(9)53(11)42(61)34(24-69-12)56(68)43(62)33-18-16-22-50-55(33)44(36)63/h13,23,25,27-28,30-36,38-39,49-50,57,66-68H,14-22,24H2,1-12H3,(H,51,59)(H,52,65)
InChI Key GXVLICYFXVVWOH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78N8O15
Molecular Weight 1007.20 g/mol
Exact Mass 1006.55866381 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP 2.50
Atomic LogP (AlogP) -0.25
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-(4,6-dimethyl-5-oxoocta-2,6-dien-2-yl)-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[7-hydroxy-20-(1-hydroxyethyl)-6-(methoxymethyl)-3,4-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4650 46.50%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.4149 41.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8164 81.64%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.9300 93.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9074 90.74%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate + 0.8442 84.42%
CYP3A4 substrate + 0.7466 74.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8816 88.16%
CYP3A4 inhibition - 0.8302 83.02%
CYP2C9 inhibition - 0.7603 76.03%
CYP2C19 inhibition - 0.7651 76.51%
CYP2D6 inhibition - 0.8743 87.43%
CYP1A2 inhibition - 0.7880 78.80%
CYP2C8 inhibition + 0.7859 78.59%
CYP inhibitory promiscuity - 0.9777 97.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.4671 46.71%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7488 74.88%
Skin corrosion - 0.9154 91.54%
Ames mutagenesis - 0.5728 57.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3911 39.11%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5253 52.53%
skin sensitisation - 0.8277 82.77%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5974 59.74%
Acute Oral Toxicity (c) III 0.6124 61.24%
Estrogen receptor binding + 0.7916 79.16%
Androgen receptor binding + 0.7593 75.93%
Thyroid receptor binding + 0.6545 65.45%
Glucocorticoid receptor binding + 0.7198 71.98%
Aromatase binding + 0.6325 63.25%
PPAR gamma + 0.8057 80.57%
Honey bee toxicity - 0.6791 67.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8748 87.48%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.14% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.75% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.73% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.36% 90.08%
CHEMBL3837 P07711 Cathepsin L 97.74% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.13% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.04% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.48% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.67% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.53% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.39% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.85% 96.47%
CHEMBL4072 P07858 Cathepsin B 94.51% 93.67%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 94.20% 91.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.44% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.30% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.94% 89.50%
CHEMBL1902 P62942 FK506-binding protein 1A 91.36% 97.05%
CHEMBL255 P29275 Adenosine A2b receptor 90.67% 98.59%
CHEMBL325 Q13547 Histone deacetylase 1 90.42% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 90.01% 94.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.84% 82.38%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.31% 89.34%
CHEMBL321 P14780 Matrix metalloproteinase 9 88.12% 92.12%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.98% 97.14%
CHEMBL1914 P06276 Butyrylcholinesterase 87.97% 95.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.77% 99.18%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.45% 92.88%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.52% 94.50%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.73% 95.56%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 85.73% 82.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.65% 90.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.33% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.79% 93.00%
CHEMBL5028 O14672 ADAM10 84.61% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.61% 91.07%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.48% 97.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.33% 97.31%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.36% 98.99%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.03% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.01% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.00% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.70% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.58% 96.77%
CHEMBL3384 Q16512 Protein kinase N1 82.43% 80.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.98% 88.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.66% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.47% 96.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.40% 97.64%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 81.23% 81.58%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.00% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.95% 96.90%
CHEMBL3524 P56524 Histone deacetylase 4 80.77% 92.97%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.49% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.46% 95.56%
CHEMBL2474 P53582 Methionine aminopeptidase 1 80.39% 97.09%

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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Cross-Links

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PubChem 73032747
LOTUS LTS0095505
wikiData Q104167580