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Ubo-Qic

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 2a550cc8-cf4c-4e1c-962b-835eefafa491
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16-pentamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-22-propan-2-yl-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H75N7O15/c1-17-34(58)52-35(39(59)24(2)3)47(65)70-40(25(4)5)36-46(64)56(15)38(30(11)68-16)49(67)71-41(26(6)7)37(51-31(12)57)48(66)69-33(23-32-21-19-18-20-22-32)45(63)55(14)28(9)42(60)50-27(8)44(62)54(13)29(10)43(61)53-36/h18-22,24-27,29-30,33,35-41,59H,9,17,23H2,1-8,10-16H3,(H,50,60)(H,51,57)(H,52,58)(H,53,61)/t27-,29-,30+,33+,35-,36-,37-,38-,39+,40+,41+/m0/s1
InChI Key IMXKHFILKMPFGB-ZWYWTTNJSA-N
Popularity 49 references in papers

Physical and Chemical Properties

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Molecular Formula C49H75N7O15
Molecular Weight 1002.20 g/mol
Exact Mass 1001.53211471 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 0.38
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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107530-18-7
FR-900359
[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16-pentamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-22-propan-2-yl-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoate
CHEMBL4171381
UBO-QIC
GTPL9336
SCHEMBL22133450
CHEBI:178012
N7M4365U6Y
BDBM50514449
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ubo-Qic

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4794 47.94%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4879 48.79%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.8001 80.01%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9318 93.18%
BSEP inhibitior + 0.9119 91.19%
P-glycoprotein inhibitior + 0.7533 75.33%
P-glycoprotein substrate + 0.8437 84.37%
CYP3A4 substrate + 0.7310 73.10%
CYP2C9 substrate - 0.6044 60.44%
CYP2D6 substrate - 0.8594 85.94%
CYP3A4 inhibition + 0.6858 68.58%
CYP2C9 inhibition - 0.8063 80.63%
CYP2C19 inhibition - 0.8180 81.80%
CYP2D6 inhibition - 0.9115 91.15%
CYP1A2 inhibition - 0.8765 87.65%
CYP2C8 inhibition + 0.7766 77.66%
CYP inhibitory promiscuity - 0.9543 95.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5587 55.87%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3934 39.34%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8478 84.78%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5834 58.34%
Acute Oral Toxicity (c) III 0.6450 64.50%
Estrogen receptor binding + 0.7928 79.28%
Androgen receptor binding + 0.7322 73.22%
Thyroid receptor binding + 0.6212 62.12%
Glucocorticoid receptor binding + 0.7454 74.54%
Aromatase binding + 0.6137 61.37%
PPAR gamma + 0.7737 77.37%
Honey bee toxicity - 0.6697 66.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7714 77.14%

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 99.82% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.53% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.80% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.13% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 91.00% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.55% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.52% 97.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.37% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.01% 95.56%
CHEMBL4072 P07858 Cathepsin B 88.91% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.90% 97.64%
CHEMBL3837 P07711 Cathepsin L 84.69% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.68% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.35% 90.08%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.31% 89.67%
CHEMBL1949 P62937 Cyclophilin A 83.69% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.73% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.69% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.21% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 80.50% 94.73%
CHEMBL5028 O14672 ADAM10 80.12% 97.50%

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 14101198
LOTUS LTS0093123
wikiData Q105115988