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Balticidin D

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 b3ef5128-4059-4055-8de3-a882ae9eea24
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]-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/C75H119N11O35/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(118-73-60(103)61(41(91)31-115-73)120-75-59(102)56(99)57(100)62(121-75)71(112)113)54(97)70(111)83-48(33(4)89)65(106)84-49-34(5)116-72(114)40(26-28-45(77)93)81-69(110)51(35(6)117-74-58(101)55(98)53(96)43(30-87)119-74)86(7)46(94)29-78-63(104)39(25-27-44(76)92)80-64(105)38(9-2)79-68(109)50(52(95)36-21-23-37(90)24-22-36)85-66(107)47(32(3)88)82-67(49)108/h9,21-24,32-35,39-43,47-62,73-75,87-91,95-103H,8,10-20,25-31H2,1-7H3,(H2,76,92)(H2,77,93)(H,78,104)(H,79,109)(H,80,105)(H,81,110)(H,82,108)(H,83,111)(H,84,106)(H,85,107)(H,112,113)/b38-9-/t32?,33?,34?,35?,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 SVWZKSCWSWYLPR-GGBPWVLZSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C75H119N11O35
Molecular Weight 1734.80 g/mol
Exact Mass 1733.7870045 g/mol
Topological Polar Surface Area (TPSA) 741.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -9.46
H-Bond Acceptor 34
H-Bond Donor 25
Rotatable Bonds 36

Synonyms

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DTXSID301334477

2D Structure

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2D Structure of Balticidin D

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 - 0.8583 85.83%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4243 42.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7960 79.60%
OATP1B3 inhibitior + 0.9189 91.89%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9515 95.15%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8714 87.14%
CYP3A4 substrate + 0.7592 75.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8711 87.11%
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 + 0.8452 84.52%
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 - 0.8953 89.53%
Skin irritation - 0.7614 76.14%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.6456 64.56%
Human Ether-a-go-go-Related Gene inhibition + 0.7290 72.90%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6587 65.87%
skin sensitisation - 0.8693 86.93%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8940 89.40%
Acute Oral Toxicity (c) III 0.6485 64.85%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding + 0.7986 79.86%
Glucocorticoid receptor binding + 0.8406 84.06%
Aromatase binding + 0.8054 80.54%
PPAR gamma + 0.7883 78.83%
Honey bee toxicity - 0.6104 61.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5052 50.52%
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 100.00% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.59% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.03% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.94% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.83% 93.10%
CHEMBL3837 P07711 Cathepsin L 95.55% 96.61%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.30% 95.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.87% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.38% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.74% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.61% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.30% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.69% 90.08%
CHEMBL2514 O95665 Neurotensin receptor 2 91.69% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.61% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.59% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.47% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.45% 94.66%
CHEMBL226 P30542 Adenosine A1 receptor 91.41% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.56% 99.23%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.09% 85.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.02% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.85% 89.67%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.60% 91.81%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 88.87% 92.68%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.83% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.79% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.71% 96.90%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.02% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.98% 96.47%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.67% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.52% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 86.77% 98.59%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.56% 95.83%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.69% 92.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.15% 93.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.06% 91.38%
CHEMBL2996 Q05655 Protein kinase C delta 84.62% 97.79%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.47% 96.00%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 84.04% 95.20%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.63% 82.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.21% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.08% 89.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.68% 88.42%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.54% 97.14%
CHEMBL268 P43235 Cathepsin K 81.46% 96.85%
CHEMBL221 P23219 Cyclooxygenase-1 81.44% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.21% 93.03%
CHEMBL299 P17252 Protein kinase C alpha 81.13% 98.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.02% 97.64%
CHEMBL3891 P07384 Calpain 1 80.67% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.65% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.54% 85.14%
CHEMBL4071 P08311 Cathepsin G 80.14% 94.64%

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 146683690
LOTUS LTS0198760
wikiData Q104203034