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Lajollamycin 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 b86eb514-ebc6-4336-86e6-a6975c807baf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3R,4E,6E,8E,10E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(4S,7R,8S)-8-hydroxy-5,7-dimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4,10-tetramethyl-11-nitrododeca-4,6,8,10-tetraenamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H51N3O10/c1-22(26(5)38(45)46)16-12-10-13-17-23(2)29(40)33(6,7)31(42)36-19-15-11-14-18-27(39)24(3)20-28(47-9)35(44)25(4)30(41)37(8)34(35)21-48-32(34)43/h10-18,24-25,27-29,39-40,44H,19-21H2,1-9H3,(H,36,42)/b13-10+,15-11+,16-12+,18-14+,23-17+,26-22+/t24-,25+,27+,28+,29-,34-,35-/m1/s1
InChI Key LGWNAGXYTFGNDW-MHFSSDQESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H51N3O10
Molecular Weight 673.80 g/mol
Exact Mass 673.35744483 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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CHEMBL3338257

2D Structure

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2D Structure of Lajollamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5384 53.84%
Caco-2 - 0.8432 84.32%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4477 44.77%
OATP2B1 inhibitior + 0.8580 85.80%
OATP1B1 inhibitior + 0.8365 83.65%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.7721 77.21%
P-glycoprotein substrate + 0.7872 78.72%
CYP3A4 substrate + 0.7212 72.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.9189 91.89%
CYP2C9 inhibition - 0.7168 71.68%
CYP2C19 inhibition - 0.6453 64.53%
CYP2D6 inhibition - 0.8734 87.34%
CYP1A2 inhibition - 0.7282 72.82%
CYP2C8 inhibition + 0.5911 59.11%
CYP inhibitory promiscuity - 0.9248 92.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Danger 0.3990 39.90%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.7522 75.22%
Skin corrosion - 0.9119 91.19%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3656 36.56%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6630 66.30%
skin sensitisation - 0.8207 82.07%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4824 48.24%
Acute Oral Toxicity (c) III 0.5701 57.01%
Estrogen receptor binding + 0.7900 79.00%
Androgen receptor binding + 0.7180 71.80%
Thyroid receptor binding + 0.6607 66.07%
Glucocorticoid receptor binding + 0.7094 70.94%
Aromatase binding + 0.5777 57.77%
PPAR gamma + 0.6892 68.92%
Honey bee toxicity - 0.6498 64.98%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7471 74.71%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.51% 97.25%
CHEMBL2581 P07339 Cathepsin D 99.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.47% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.58% 85.14%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 95.44% 97.47%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.06% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.94% 89.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.41% 94.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.81% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.79% 95.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.43% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.37% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.19% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.98% 94.33%
CHEMBL255 P29275 Adenosine A2b receptor 87.01% 98.59%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.61% 96.47%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.25% 92.12%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.22% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.89% 91.24%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.77% 80.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.69% 89.34%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.59% 97.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.26% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.22% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.78% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.23% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.64% 89.50%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.06% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.85% 94.45%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.65% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.20% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.04% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.02% 92.88%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.89% 94.66%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.29% 92.29%

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 118715170
LOTUS LTS0052677
wikiData Q77499016