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Syringostatin 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 12cf4c15-c440-45e3-a58c-305f48a0fa3b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(9Z)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
SMILES (Canonical) CCCCCCCCCCC(C(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CCN)CCO)CCCN)C(C)O)C(C(=O)O)O)C(CCl)O)O)O
SMILES (Isomeric) CCCCCCCCCCC(C(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)/C(=C/C)/NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CCN)CCO)CCCN)C(C)O)C(C(=O)O)O)C(CCl)O)O)O
InChI InChI=1S/C50H87ClN12O19/c1-4-6-7-8-9-10-11-12-15-33(66)34(67)23-36(69)55-32-25-82-50(81)38(35(68)24-51)62-48(78)39(40(70)49(79)80)63-41(71)27(5-2)56-47(77)37(26(3)65)61-45(75)28(14-13-19-52)57-44(74)31(18-22-64)60-43(73)29(16-20-53)58-42(72)30(17-21-54)59-46(32)76/h5,26,28-35,37-40,64-68,70H,4,6-25,52-54H2,1-3H3,(H,55,69)(H,56,77)(H,57,74)(H,58,72)(H,59,76)(H,60,73)(H,61,75)(H,62,78)(H,63,71)(H,79,80)/b27-5-
InChI Key FXAAMFXCTWRSIJ-HCEIJDMSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H87ClN12O19
Molecular Weight 1195.70 g/mol
Exact Mass 1194.5898963 g/mol
Topological Polar Surface Area (TPSA) 525.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -6.67
H-Bond Acceptor 21
H-Bond Donor 19
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Syringostatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5774 57.74%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4866 48.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9076 90.76%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.8454 84.54%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8536 85.36%
CYP3A4 inhibition - 0.7329 73.29%
CYP2C9 inhibition - 0.8833 88.33%
CYP2C19 inhibition - 0.8609 86.09%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8636 86.36%
CYP2C8 inhibition + 0.6706 67.06%
CYP inhibitory promiscuity - 0.9805 98.05%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5061 50.61%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7526 75.26%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6716 67.16%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5603 56.03%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.8743 87.43%
Acute Oral Toxicity (c) III 0.6593 65.93%
Estrogen receptor binding + 0.7206 72.06%
Androgen receptor binding + 0.7107 71.07%
Thyroid receptor binding + 0.5174 51.74%
Glucocorticoid receptor binding + 0.6058 60.58%
Aromatase binding + 0.6676 66.76%
PPAR gamma + 0.7238 72.38%
Honey bee toxicity - 0.7793 77.93%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5008 50.08%
Fish aquatic toxicity + 0.6775 67.75%

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%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.59% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.15% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 98.75% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 97.28% 96.47%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.79% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 95.45% 92.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.41% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 95.13% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.71% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 94.50% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.35% 95.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 94.09% 96.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.69% 89.34%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.46% 95.71%
CHEMBL3837 P07711 Cathepsin L 92.31% 96.61%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 91.54% 95.20%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.79% 96.90%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.10% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 90.07% 90.17%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 90.04% 92.32%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.20% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.60% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.51% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.45% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.19% 94.66%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.12% 94.80%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.50% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.43% 95.93%
CHEMBL2885 P07451 Carbonic anhydrase III 85.92% 87.45%
CHEMBL4581 P52732 Kinesin-like protein 1 85.54% 93.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.70% 93.00%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 84.46% 94.55%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.62% 91.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.57% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.54% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 83.32% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.21% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 82.32% 94.73%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.20% 96.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.14% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.14% 94.75%
CHEMBL3384 Q16512 Protein kinase N1 81.13% 80.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.99% 98.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.25% 92.29%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.22% 96.61%

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 14467376
LOTUS LTS0015877
wikiData Q77495196