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Balticidin 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 d7dadb3b-156b-4f3c-a10f-fbab9b584317
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides > Cyclic glycodepsipeptides
IUPAC Name (2R,3S,4R,5S,6S)-6-[(2S,3S,4R,5R)-2-[1-[[1-[[(3R,12S,15Z)-3,12-bis(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[hydroxy-(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[(2S,3R,4R,5R,6S)-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]amino]-13-chloro-2-hydroxy-1-oxohexadecan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C75H118ClN11O35/c1-8-17-36(76)18-15-13-11-10-12-14-16-19-42(119-73-60(104)61(41(92)30-116-73)121-75-59(103)56(100)57(101)62(122-75)71(113)114)54(98)70(112)84-48(32(4)90)65(107)85-49-33(5)117-72(115)40(25-27-45(78)94)82-69(111)51(34(6)118-74-58(102)55(99)53(97)43(29-88)120-74)87(7)46(95)28-79-63(105)39(24-26-44(77)93)81-64(106)38(9-2)80-68(110)50(52(96)35-20-22-37(91)23-21-35)86-66(108)47(31(3)89)83-67(49)109/h9,20-23,31-34,36,39-43,47-62,73-75,88-92,96-104H,8,10-19,24-30H2,1-7H3,(H2,77,93)(H2,78,94)(H,79,105)(H,80,110)(H,81,106)(H,82,111)(H,83,109)(H,84,112)(H,85,107)(H,86,108)(H,113,114)/b38-9-/t31?,32?,33?,34?,36?,39-,40+,41+,42?,43-,47?,48?,49?,50?,51?,52?,53-,54?,55+,56+,57-,58+,59-,60-,61+,62+,73-,74-,75-/m0/s1
InChI Key WIWYCHBUTVJEHX-IDUONOJXSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C75H118ClN11O35
Molecular Weight 1769.20 g/mol
Exact Mass 1767.7480322 g/mol
Topological Polar Surface Area (TPSA) 741.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -9.24
H-Bond Acceptor 34
H-Bond Donor 25
Rotatable Bonds 36

Synonyms

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DTXSID001186895

2D Structure

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2D Structure of Balticidin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5799 57.99%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4145 41.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7966 79.66%
OATP1B3 inhibitior + 0.9224 92.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9412 94.12%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8714 87.14%
CYP3A4 substrate + 0.7611 76.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition + 0.5176 51.76%
CYP2C9 inhibition - 0.8031 80.31%
CYP2C19 inhibition - 0.8526 85.26%
CYP2D6 inhibition - 0.7988 79.88%
CYP1A2 inhibition - 0.8545 85.45%
CYP2C8 inhibition + 0.8523 85.23%
CYP inhibitory promiscuity - 0.9041 90.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8138 81.38%
Carcinogenicity (trinary) Non-required 0.5246 52.46%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7564 75.64%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.5756 57.56%
Human Ether-a-go-go-Related Gene inhibition + 0.7293 72.93%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.6337 63.37%
skin sensitisation - 0.8550 85.50%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8469 84.69%
Acute Oral Toxicity (c) III 0.6268 62.68%
Estrogen receptor binding - 0.5196 51.96%
Androgen receptor binding + 0.7539 75.39%
Thyroid receptor binding + 0.8056 80.56%
Glucocorticoid receptor binding + 0.8451 84.51%
Aromatase binding + 0.8142 81.42%
PPAR gamma + 0.7853 78.53%
Honey bee toxicity - 0.5995 59.95%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8986 89.86%

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 100.00% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.29% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.08% 94.45%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.87% 95.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.61% 93.10%
CHEMBL3837 P07711 Cathepsin L 93.65% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.64% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 93.37% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.34% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.08% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.06% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.02% 91.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 92.31% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.00% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 91.96% 85.00%
CHEMBL2514 O95665 Neurotensin receptor 2 90.96% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.66% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.32% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.88% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.81% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.59% 96.90%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.70% 89.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.62% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.27% 94.66%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.26% 96.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.75% 92.86%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.41% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.94% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 85.79% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 85.57% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 85.42% 90.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.20% 92.68%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.13% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.72% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.02% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.79% 97.25%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.79% 92.32%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.30% 95.83%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.97% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.82% 95.50%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 81.48% 95.20%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.06% 89.50%
CHEMBL4072 P07858 Cathepsin B 80.34% 93.67%

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 146683688
LOTUS LTS0168062
wikiData Q104203032