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Lipovelutibol 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 7d9a156b-50b5-4f7f-b4b4-be7b0fbfade2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2R)-2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(octanoylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H71N7O10/c1-11-14-15-16-17-18-30(48)40-21-31(49)41-26(9)33(50)42-27(19-23(4)5)35(52)46-39(10,13-3)38(56)44-29(22-47)34(51)45-32(25(8)12-2)36(53)43-28(37(54)55)20-24(6)7/h23-29,32,47H,11-22H2,1-10H3,(H,40,48)(H,41,49)(H,42,50)(H,43,53)(H,44,56)(H,45,51)(H,46,52)(H,54,55)/t25-,26-,27-,28-,29-,32-,39+/m0/s1
InChI Key DOMYSMOQEWPFFE-YWCSKZJWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H71N7O10
Molecular Weight 798.00 g/mol
Exact Mass 797.52624149 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 1.41
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lipovelutibol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6656 66.56%
Caco-2 - 0.8567 85.67%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5919 59.19%
OATP2B1 inhibitior - 0.7201 72.01%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.9265 92.65%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8033 80.33%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate + 0.7504 75.04%
CYP3A4 substrate + 0.6594 65.94%
CYP2C9 substrate + 0.6356 63.56%
CYP2D6 substrate - 0.8737 87.37%
CYP3A4 inhibition - 0.8397 83.97%
CYP2C9 inhibition - 0.8922 89.22%
CYP2C19 inhibition - 0.8606 86.06%
CYP2D6 inhibition - 0.8816 88.16%
CYP1A2 inhibition - 0.8919 89.19%
CYP2C8 inhibition + 0.4817 48.17%
CYP inhibitory promiscuity - 0.9400 94.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6356 63.56%
Eye corrosion - 0.9745 97.45%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.8472 84.72%
Skin corrosion - 0.9732 97.32%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4791 47.91%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5868 58.68%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity - 0.6608 66.08%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.6057 60.57%
Acute Oral Toxicity (c) III 0.6717 67.17%
Estrogen receptor binding + 0.7898 78.98%
Androgen receptor binding + 0.6392 63.92%
Thyroid receptor binding + 0.5312 53.12%
Glucocorticoid receptor binding + 0.5758 57.58%
Aromatase binding + 0.6602 66.02%
PPAR gamma + 0.6822 68.22%
Honey bee toxicity - 0.8797 87.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5969 59.69%
Fish aquatic toxicity + 0.7508 75.08%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.93% 89.63%
CHEMBL2581 P07339 Cathepsin D 99.90% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.91% 93.56%
CHEMBL3837 P07711 Cathepsin L 98.87% 96.61%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.67% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.90% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 97.71% 100.00%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 96.31% 98.94%
CHEMBL236 P41143 Delta opioid receptor 95.74% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 94.80% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.41% 97.23%
CHEMBL299 P17252 Protein kinase C alpha 93.38% 98.03%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 93.19% 85.40%
CHEMBL3176 O43603 Galanin receptor 2 92.55% 98.89%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.18% 96.67%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.07% 85.94%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 91.96% 92.26%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.56% 100.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 91.13% 89.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.05% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.04% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.89% 92.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.63% 96.47%
CHEMBL260 Q16539 MAP kinase p38 alpha 89.89% 97.78%
CHEMBL3776 Q14790 Caspase-8 89.41% 97.06%
CHEMBL2996 Q05655 Protein kinase C delta 89.30% 97.79%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.61% 98.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.20% 91.81%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.79% 96.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.64% 90.93%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 86.03% 93.85%
CHEMBL221 P23219 Cyclooxygenase-1 85.56% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 85.33% 98.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.27% 85.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.25% 100.00%
CHEMBL3308 P55212 Caspase-6 85.03% 97.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.65% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.37% 92.88%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.30% 95.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.21% 95.17%
CHEMBL268 P43235 Cathepsin K 84.20% 96.85%
CHEMBL1781 P11387 DNA topoisomerase I 84.18% 97.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.75% 96.90%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.50% 92.80%
CHEMBL2664 P23526 Adenosylhomocysteinase 83.43% 86.67%
CHEMBL1873 P00750 Tissue-type plasminogen activator 83.13% 93.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.08% 91.19%
CHEMBL4123 P30989 Neurotensin receptor 1 83.03% 96.67%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 82.76% 94.05%
CHEMBL259 P32245 Melanocortin receptor 4 82.54% 95.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.89% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.85% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.84% 97.14%
CHEMBL3468 P55210 Caspase-7 80.86% 95.68%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.78% 99.23%
CHEMBL2885 P07451 Carbonic anhydrase III 80.16% 87.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.14% 96.95%

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 139589888
LOTUS LTS0090345
wikiData Q104986066