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Halipeptin B

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 e6705cb8-2d83-44aa-98cb-43ae0fdd7bb5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (1R,4S,7S,10S,14S)-4-[(2S)-4-hydroxybutan-2-yl]-10-[(2R,5S)-5-hydroxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadec-15(18)-ene-2,5,8,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52N4O7S/c1-10-11-21(36)13-12-18(3)23-29(6,7)27(39)32-19(4)25-33-30(8,16-42-25)28(40)34(9)22(17(2)14-15-35)24(37)31-20(5)26(38)41-23/h17-23,35-36H,10-16H2,1-9H3,(H,31,37)(H,32,39)/t17-,18+,19-,20-,21-,22-,23-,30-/m0/s1
InChI Key GAJPPJIIJWAAGB-HSCPCXRGSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52N4O7S
Molecular Weight 612.80 g/mol
Exact Mass 612.35567118 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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(1R,4S,7S,10S,14S)-4-[(2S)-4-Hydroxybutan-2-yl]-10-[(2R,5S)-5-hydroxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadec-15(18)-ene-2,5,8,12-tetrone

2D Structure

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2D Structure of Halipeptin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5431 54.31%
Caco-2 - 0.8179 81.79%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.6749 67.49%
OATP2B1 inhibitior + 0.5710 57.10%
OATP1B1 inhibitior + 0.8463 84.63%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4788 47.88%
P-glycoprotein inhibitior + 0.6947 69.47%
P-glycoprotein substrate + 0.7519 75.19%
CYP3A4 substrate + 0.6787 67.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.7649 76.49%
CYP2C9 inhibition - 0.8129 81.29%
CYP2C19 inhibition - 0.7561 75.61%
CYP2D6 inhibition - 0.9001 90.01%
CYP1A2 inhibition - 0.8531 85.31%
CYP2C8 inhibition - 0.5864 58.64%
CYP inhibitory promiscuity - 0.9715 97.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5667 56.67%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.7636 76.36%
Skin corrosion - 0.8981 89.81%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6006 60.06%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8236 82.36%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8835 88.35%
Acute Oral Toxicity (c) III 0.5841 58.41%
Estrogen receptor binding + 0.6723 67.23%
Androgen receptor binding + 0.6461 64.61%
Thyroid receptor binding + 0.5329 53.29%
Glucocorticoid receptor binding + 0.6689 66.89%
Aromatase binding + 0.6972 69.72%
PPAR gamma + 0.5843 58.43%
Honey bee toxicity - 0.7566 75.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.8179 81.79%

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 99.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL325 Q13547 Histone deacetylase 1 94.79% 95.92%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.22% 94.66%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.40% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.30% 94.45%
CHEMBL4072 P07858 Cathepsin B 91.30% 93.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.60% 88.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.91% 89.34%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.08% 98.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.73% 96.90%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 86.13% 95.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.69% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.67% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.37% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.14% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.61% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.20% 97.29%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 83.17% 92.38%
CHEMBL1937 Q92769 Histone deacetylase 2 83.10% 94.75%
CHEMBL5555 O00767 Acyl-CoA desaturase 83.06% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.54% 94.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.19% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.61% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.33% 89.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.29% 98.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.14% 93.65%

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 10416331
LOTUS LTS0242373
wikiData Q105005442