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Laxaphycin 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 ac054cae-28ea-456b-8a85-65d0d81621fd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-[(3S,6R,15R,21S,24S,28R,31S,37S)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-31-(1-hydroxyethyl)-3-[(1R)-1-hydroxyethyl]-21-[(1S)-1-hydroxy-2-methylpropyl]-15-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
SMILES (Canonical) CCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(C)C)C(C)O)C(C(=O)N)O)C(C)CC)C)CCC(=O)N)C(C(C)C)O)C)C(C(C)C)O)C(C)C
SMILES (Isomeric) CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](C(=O)NC(C(=O)N(C(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(=O)N[C@H](C(=O)N1)C(C)O)CC(C)C)[C@@H](C)O)[C@H](C(=O)N)O)[C@@H](C)CC)C)CCC(=O)N)C(C(C)C)O)C)[C@H](C(C)C)O)C(C)C
InChI InChI=1S/C65H114N14O19/c1-16-18-19-20-21-23-38-29-43(83)72-44(31(5)6)58(91)76-47(51(84)32(7)8)60(93)68-35(12)55(88)75-48(52(85)33(9)10)61(94)70-39(25-26-42(66)82)64(97)78(15)50(34(11)17-2)63(96)77-49(53(86)54(67)87)62(95)74-46(37(14)81)65(98)79-27-22-24-41(79)57(90)71-40(28-30(3)4)56(89)73-45(36(13)80)59(92)69-38/h30-41,44-53,80-81,84-86H,16-29H2,1-15H3,(H2,66,82)(H2,67,87)(H,68,93)(H,69,92)(H,70,94)(H,71,90)(H,72,83)(H,73,89)(H,74,95)(H,75,88)(H,76,91)(H,77,96)/t34-,35?,36?,37+,38+,39?,40?,41-,44-,45-,46-,47-,48+,49+,50?,51-,52?,53+/m0/s1
InChI Key URYPPVMQQUERGK-IRBJMCNESA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C65H114N14O19
Molecular Weight 1395.70 g/mol
Exact Mass 1394.83846746 g/mol
Topological Polar Surface Area (TPSA) 519.00 Ų
XlogP 3.00
Atomic LogP (AlogP) -3.91
H-Bond Acceptor 19
H-Bond Donor 17
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Laxaphycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4221 42.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8130 81.30%
OATP1B3 inhibitior + 0.8803 88.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9308 93.08%
P-glycoprotein inhibitior + 0.7415 74.15%
P-glycoprotein substrate + 0.8806 88.06%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 0.6033 60.33%
CYP2D6 substrate - 0.8122 81.22%
CYP3A4 inhibition - 0.9159 91.59%
CYP2C9 inhibition - 0.9051 90.51%
CYP2C19 inhibition - 0.9110 91.10%
CYP2D6 inhibition - 0.9391 93.91%
CYP1A2 inhibition - 0.9329 93.29%
CYP2C8 inhibition + 0.7263 72.63%
CYP inhibitory promiscuity - 0.9956 99.56%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6273 62.73%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7777 77.77%
Skin corrosion - 0.9014 90.14%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6549 65.49%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6712 67.12%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8083 80.83%
Acute Oral Toxicity (c) III 0.6888 68.88%
Estrogen receptor binding + 0.6699 66.99%
Androgen receptor binding + 0.7090 70.90%
Thyroid receptor binding + 0.5648 56.48%
Glucocorticoid receptor binding + 0.7111 71.11%
Aromatase binding + 0.7540 75.40%
PPAR gamma + 0.7844 78.44%
Honey bee toxicity - 0.7529 75.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5242 52.42%
Fish aquatic toxicity - 0.5454 54.54%

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
CHEMBL2581 P07339 Cathepsin D 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.25% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.86% 97.25%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 98.28% 90.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.97% 90.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 96.71% 91.81%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.54% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.66% 82.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.48% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 95.19% 94.75%
CHEMBL299 P17252 Protein kinase C alpha 94.57% 98.03%
CHEMBL2443 P49862 Kallikrein 7 94.28% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.92% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.83% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.66% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.50% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.47% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.28% 90.71%
CHEMBL1949 P62937 Cyclophilin A 92.27% 98.57%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.05% 96.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.91% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.83% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.80% 99.17%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.93% 94.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.52% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.06% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.72% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.55% 93.03%
CHEMBL228 P31645 Serotonin transporter 88.55% 95.51%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.48% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.38% 93.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.03% 99.18%
CHEMBL1902 P62942 FK506-binding protein 1A 87.78% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL4071 P08311 Cathepsin G 87.41% 94.64%
CHEMBL217 P14416 Dopamine D2 receptor 86.27% 95.62%
CHEMBL3524 P56524 Histone deacetylase 4 86.03% 92.97%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.86% 96.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.55% 94.66%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 85.44% 96.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.75% 94.45%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.61% 97.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.50% 86.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.49% 97.47%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.42% 98.46%
CHEMBL3045 P05771 Protein kinase C beta 83.60% 97.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.19% 92.08%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.70% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.21% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.16% 98.33%
CHEMBL238 Q01959 Dopamine transporter 80.78% 95.88%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.52% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.49% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.18% 91.11%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.00% 90.24%

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 22833263
LOTUS LTS0148801
wikiData Q75052864