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Hassallidin 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 065b7b33-bef9-4b68-b859-15f182511dad
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides > Cyclic glycodepsipeptides
IUPAC Name N-[1-[[(15Z)-3,12-bis(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[(2R,3R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxy-3-[(2R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytetradecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C68H109N11O28/c1-9-11-12-13-14-15-16-17-18-19-42(106-68-56(92)54(90)51(87)35(7)105-68)53(89)65(101)77-48(32(4)82)62(98)78-49-33(5)103-66(102)40(25-27-45(70)85)74-64(100)50(34(6)104-67-57(93)55(91)52(88)43(30-80)107-67)79(8)46(86)29-71-58(94)39(24-26-44(69)84)73-59(95)38(10-2)72-60(96)41(28-36-20-22-37(83)23-21-36)75-61(97)47(31(3)81)76-63(49)99/h10,20-23,31-35,39-43,47-57,67-68,80-83,87-93H,9,11-19,24-30H2,1-8H3,(H2,69,84)(H2,70,85)(H,71,94)(H,72,96)(H,73,95)(H,74,100)(H,75,97)(H,76,99)(H,77,101)(H,78,98)/b38-10-/t31?,32?,33?,34?,35-,39?,40?,41?,42?,43?,47?,48?,49?,50?,51?,52?,53?,54?,55-,56?,57-,67-,68-/m1/s1
InChI Key NXXPOVNJKQHHHA-FWWDQGDVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C68H109N11O28
Molecular Weight 1528.60 g/mol
Exact Mass 1527.74435186 g/mol
Topological Polar Surface Area (TPSA) 625.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -7.26
H-Bond Acceptor 28
H-Bond Donor 21
Rotatable Bonds 31

Synonyms

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DTXSID201046962
RefChem:922742
DTXCID501528777
N-(1-(((15Z)-3,12-bis(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-((4-hydroxyphenyl)methyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-(1-((2R,3R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyethyl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl)amino)-3-hydroxy-1-oxobutan-2-yl)-2-hydroxy-3-((2R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxytetradecanamide
Habetaallidin B
CHEBI:203738

2D Structure

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2D Structure of Hassallidin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7416 74.16%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4243 42.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8037 80.37%
OATP1B3 inhibitior + 0.9189 91.89%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9644 96.44%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8770 87.70%
CYP3A4 substrate + 0.7553 75.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition + 0.5066 50.66%
CYP2C9 inhibition - 0.8211 82.11%
CYP2C19 inhibition - 0.9061 90.61%
CYP2D6 inhibition - 0.8200 82.00%
CYP1A2 inhibition - 0.8897 88.97%
CYP2C8 inhibition + 0.8280 82.80%
CYP inhibitory promiscuity - 0.9493 94.93%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5685 56.85%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7614 76.14%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7182 71.82%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6870 68.70%
skin sensitisation - 0.8693 86.93%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7311 73.11%
Acute Oral Toxicity (c) III 0.6485 64.85%
Estrogen receptor binding + 0.5288 52.88%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.7289 72.89%
Glucocorticoid receptor binding + 0.8173 81.73%
Aromatase binding + 0.7488 74.88%
PPAR gamma + 0.7765 77.65%
Honey bee toxicity - 0.6352 63.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5226 52.26%
Fish aquatic toxicity + 0.8247 82.47%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.92% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.63% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.55% 91.11%
CHEMBL3837 P07711 Cathepsin L 97.78% 96.61%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.68% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.64% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.44% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.03% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.11% 92.86%
CHEMBL255 P29275 Adenosine A2b receptor 94.84% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.57% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.54% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.07% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 93.67% 91.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.94% 93.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 92.83% 89.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.53% 94.66%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.73% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.53% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.23% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 91.17% 95.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.08% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.23% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.01% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.98% 98.05%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.69% 91.03%
CHEMBL2514 O95665 Neurotensin receptor 2 89.31% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.24% 82.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.14% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.91% 90.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.83% 85.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.08% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.29% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.94% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.55% 97.64%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.90% 95.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.36% 97.29%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.18% 91.24%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.41% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.73% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 82.71% 97.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.16% 89.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.07% 95.50%
CHEMBL4071 P08311 Cathepsin G 81.40% 94.64%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.15% 92.88%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.97% 88.56%

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 139585005
LOTUS LTS0084867
wikiData Q77380573