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CID 44575687

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 9a24bfe0-4524-493f-9b3b-b2e2d1514d2f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H47N5O7/c1-9-19-26(37)32(8)23(17(4)5)28(39)31(7)18(6)24(35)29-13-12-22(34)40-21(15-16(2)3)27(38)33-14-10-11-20(33)25(36)30-19/h16-21,23H,9-15H2,1-8H3,(H,29,35)(H,30,36)/t18-,19-,20-,21+,23-/m0/s1
InChI Key UXKXVPJYJKKZAL-XANJAXJYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H47N5O7
Molecular Weight 565.70 g/mol
Exact Mass 565.34754886 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.68
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 44575687

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6082 60.82%
Caco-2 - 0.7580 75.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.6915 69.15%
OATP2B1 inhibitior - 0.8518 85.18%
OATP1B1 inhibitior + 0.8257 82.57%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.4500 45.00%
P-glycoprotein inhibitior + 0.6442 64.42%
P-glycoprotein substrate + 0.7958 79.58%
CYP3A4 substrate + 0.6393 63.93%
CYP2C9 substrate + 0.6031 60.31%
CYP2D6 substrate - 0.8429 84.29%
CYP3A4 inhibition - 0.9278 92.78%
CYP2C9 inhibition - 0.8451 84.51%
CYP2C19 inhibition - 0.8231 82.31%
CYP2D6 inhibition - 0.9324 93.24%
CYP1A2 inhibition - 0.9249 92.49%
CYP2C8 inhibition - 0.6686 66.86%
CYP inhibitory promiscuity - 0.9704 97.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5805 58.05%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9287 92.87%
Skin irritation - 0.8031 80.31%
Skin corrosion - 0.9147 91.47%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5563 55.63%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6480 64.80%
skin sensitisation - 0.8937 89.37%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7844 78.44%
Acute Oral Toxicity (c) III 0.6271 62.71%
Estrogen receptor binding + 0.6754 67.54%
Androgen receptor binding + 0.5703 57.03%
Thyroid receptor binding + 0.5780 57.80%
Glucocorticoid receptor binding + 0.5994 59.94%
Aromatase binding + 0.6114 61.14%
PPAR gamma + 0.5749 57.49%
Honey bee toxicity - 0.8377 83.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.5952 59.52%

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 99.33% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.70% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.41% 96.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.76% 94.66%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.62% 90.08%
CHEMBL332 P03956 Matrix metalloproteinase-1 95.23% 94.50%
CHEMBL255 P29275 Adenosine A2b receptor 94.87% 98.59%
CHEMBL1902 P62942 FK506-binding protein 1A 93.71% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.13% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 91.73% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.71% 82.38%
CHEMBL226 P30542 Adenosine A1 receptor 91.47% 95.93%
CHEMBL325 Q13547 Histone deacetylase 1 91.01% 95.92%
CHEMBL4616 Q92847 Ghrelin receptor 90.51% 92.00%
CHEMBL3837 P07711 Cathepsin L 90.45% 96.61%
CHEMBL217 P14416 Dopamine D2 receptor 90.31% 95.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.77% 99.18%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.76% 92.12%
CHEMBL228 P31645 Serotonin transporter 88.80% 95.51%
CHEMBL204 P00734 Thrombin 88.58% 96.01%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 88.08% 97.50%
CHEMBL1949 P62937 Cyclophilin A 87.62% 98.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.57% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.14% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.24% 88.56%
CHEMBL3691 Q13822 Autotaxin 86.22% 96.39%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.58% 95.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.36% 95.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.70% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.65% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.43% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.98% 96.47%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.31% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.08% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 81.59% 94.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.05% 90.93%

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 44575687
LOTUS LTS0095353
wikiData Q105280874