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Balticidin C

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 fdeac65e-9fc0-4867-af5e-dd9c65cbedf8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R,3S,4R,5S,6S)-6-[(2S,3S,4R,5R)-2-[1-[[1-[[1-[[1-[[1-[[(Z)-1-[[(2S)-5-amino-1-[[2-[[1-[[(1R)-4-amino-1-carboxy-4-oxobutyl]amino]-1-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]-methylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-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/C75H121N11O36/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(119-73-60(104)61(41(92)31-117-73)121-75-59(103)56(100)57(101)62(122-75)72(115)116)54(98)70(112)84-49(34(5)90)66(108)82-47(32(3)88)65(107)83-48(33(4)89)67(109)85-50(52(96)36-21-23-37(91)24-22-36)68(110)79-38(9-2)64(106)80-39(25-27-44(76)93)63(105)78-29-46(95)86(7)51(69(111)81-40(71(113)114)26-28-45(77)94)35(6)118-74-58(102)55(99)53(97)43(30-87)120-74/h9,21-24,32-35,39-43,47-62,73-75,87-92,96-104H,8,10-20,25-31H2,1-7H3,(H2,76,93)(H2,77,94)(H,78,105)(H,79,110)(H,80,106)(H,81,111)(H,82,108)(H,83,107)(H,84,112)(H,85,109)(H,113,114)(H,115,116)/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 CXWFWZQJPYLHFZ-GGBPWVLZSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C75H121N11O36
Molecular Weight 1752.80 g/mol
Exact Mass 1751.7975692 g/mol
Topological Polar Surface Area (TPSA) 773.00 Ų
XlogP -6.00
Atomic LogP (AlogP) -9.94
H-Bond Acceptor 34
H-Bond Donor 27
Rotatable Bonds 52

Synonyms

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DTXSID701046943

2D Structure

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2D Structure of Balticidin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7241 72.41%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5831 58.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7994 79.94%
OATP1B3 inhibitior + 0.9184 91.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9542 95.42%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8261 82.61%
CYP3A4 substrate + 0.7522 75.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition + 0.5597 55.97%
CYP2C9 inhibition - 0.8341 83.41%
CYP2C19 inhibition - 0.8859 88.59%
CYP2D6 inhibition - 0.8124 81.24%
CYP1A2 inhibition - 0.8768 87.68%
CYP2C8 inhibition + 0.8109 81.09%
CYP inhibitory promiscuity - 0.9356 93.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5593 55.93%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7663 76.63%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.6278 62.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7261 72.61%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6390 63.90%
skin sensitisation - 0.8665 86.65%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.9072 90.72%
Acute Oral Toxicity (c) III 0.6748 67.48%
Estrogen receptor binding - 0.5134 51.34%
Androgen receptor binding + 0.7516 75.16%
Thyroid receptor binding + 0.7809 78.09%
Glucocorticoid receptor binding + 0.8413 84.13%
Aromatase binding + 0.8007 80.07%
PPAR gamma + 0.7702 77.02%
Honey bee toxicity - 0.6417 64.17%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5352 53.52%
Fish aquatic toxicity + 0.8136 81.36%

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 99.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.04% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.91% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.27% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.11% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 94.82% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.52% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.76% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.08% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.49% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.31% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.80% 91.81%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.71% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 91.53% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.15% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.86% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.60% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.25% 95.00%
CHEMBL236 P41143 Delta opioid receptor 87.42% 99.35%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.21% 93.10%
CHEMBL2885 P07451 Carbonic anhydrase III 86.61% 87.45%
CHEMBL233 P35372 Mu opioid receptor 85.73% 97.93%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.67% 92.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.55% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.83% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.72% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.44% 82.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.15% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.14% 94.33%
CHEMBL220 P22303 Acetylcholinesterase 83.05% 94.45%
CHEMBL3776 Q14790 Caspase-8 82.54% 97.06%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.42% 92.32%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.24% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 82.17% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.16% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.04% 95.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.92% 95.64%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.33% 97.50%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.23% 88.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.02% 96.47%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.77% 96.37%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.76% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.18% 99.23%

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 146683689
LOTUS LTS0246324
wikiData Q104203033