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Lipovelutibol D

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 c73d451f-f1ec-43f0-abaa-78021e087e09
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2R)-2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(octanoylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
SMILES (Canonical) CCCCCCCC(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)(CC)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)O
SMILES (Isomeric) CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI InChI=1S/C39H71N7O9/c1-12-15-16-17-18-19-30(47)40-22-31(48)41-26(9)33(49)43-28(20-23(4)5)35(51)46-39(11,14-3)38(55)42-27(10)34(50)45-32(25(8)13-2)36(52)44-29(37(53)54)21-24(6)7/h23-29,32H,12-22H2,1-11H3,(H,40,47)(H,41,48)(H,42,55)(H,43,49)(H,44,52)(H,45,50)(H,46,51)(H,53,54)/t25-,26-,27-,28-,29-,32-,39+/m0/s1
InChI Key SSGQHFJTHCQUEQ-YWCSKZJWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H71N7O9
Molecular Weight 782.00 g/mol
Exact Mass 781.53132687 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 2.43
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 27

Synonyms

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(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2R)-2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(octanoylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
(2S)-2-(((2S,3S)-1-hydroxy-2-(((2S)-1-hydroxy-2-(((2R)-1-hydroxy-2-(((2S)-1-hydroxy-2-(((2S)-1-hydroxy-2-((1-hydroxy-2-((1-hydroxyoctylidene)amino)ethylidene)amino)propylidene)amino)-4-methylpentylidene)amino)-2-methylbutylidene)amino)propylidene)amino)-3-methylpentylidene)amino)-4-methylpentanoate
(2S)-2-{[(2S,3S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyoctylidene)amino]ethylidene}amino)propylidene]amino}-4-methylpentylidene]amino}-2-methylbutylidene]amino}propylidene]amino}-3-methylpentylidene]amino}-4-methylpentanoate
(2S)-4-methyl-2-(((2S,3S)-3-methyl-2-(((2S)-2-(((2R)-2-methyl-2-(((2S)-4-methyl-2-(((2S)-2-((2-(octanoylamino)acetyl)amino)propanoyl)amino)pentanoyl)amino)butanoyl)amino)propanoyl)amino)pentanoyl)amino)pentanoic acid
RefChem:153628
CHEBI:208837

2D Structure

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2D Structure of Lipovelutibol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8129 81.29%
Caco-2 - 0.8555 85.55%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7136 71.36%
OATP2B1 inhibitior - 0.5781 57.81%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7961 79.61%
P-glycoprotein inhibitior + 0.7379 73.79%
P-glycoprotein substrate + 0.7338 73.38%
CYP3A4 substrate + 0.6453 64.53%
CYP2C9 substrate + 0.6598 65.98%
CYP2D6 substrate - 0.8765 87.65%
CYP3A4 inhibition - 0.7062 70.62%
CYP2C9 inhibition - 0.9009 90.09%
CYP2C19 inhibition - 0.8638 86.38%
CYP2D6 inhibition - 0.9177 91.77%
CYP1A2 inhibition - 0.9424 94.24%
CYP2C8 inhibition - 0.5931 59.31%
CYP inhibitory promiscuity - 0.9580 95.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6844 68.44%
Eye corrosion - 0.9702 97.02%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.8722 87.22%
Skin corrosion - 0.9792 97.92%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5174 51.74%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.7074 70.74%
skin sensitisation - 0.8734 87.34%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.7386 73.86%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity - 0.7016 70.16%
Acute Oral Toxicity (c) III 0.6755 67.55%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.6734 67.34%
Thyroid receptor binding + 0.5491 54.91%
Glucocorticoid receptor binding + 0.5990 59.90%
Aromatase binding + 0.6783 67.83%
PPAR gamma + 0.6769 67.69%
Honey bee toxicity - 0.8892 88.92%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6139 61.39%
Fish aquatic toxicity + 0.8682 86.82%

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 99.90% 89.63%
CHEMBL2581 P07339 Cathepsin D 99.89% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.84% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.20% 97.29%
CHEMBL3837 P07711 Cathepsin L 97.63% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.56% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 97.11% 100.00%
CHEMBL236 P41143 Delta opioid receptor 94.73% 99.35%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 94.50% 98.94%
CHEMBL2514 O95665 Neurotensin receptor 2 94.14% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 93.74% 98.03%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.19% 85.94%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.93% 96.67%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.87% 97.23%
CHEMBL260 Q16539 MAP kinase p38 alpha 92.75% 97.78%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 92.48% 85.40%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.28% 92.86%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.21% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.83% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.13% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.96% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.38% 97.79%
CHEMBL3776 Q14790 Caspase-8 90.35% 97.06%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.42% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.23% 96.00%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 89.07% 92.26%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.69% 85.31%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 87.53% 89.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.51% 90.93%
CHEMBL3308 P55212 Caspase-6 87.21% 97.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.19% 98.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.09% 95.17%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 86.81% 93.85%
CHEMBL3176 O43603 Galanin receptor 2 86.76% 98.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.14% 100.00%
CHEMBL268 P43235 Cathepsin K 84.46% 96.85%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.93% 95.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.17% 91.81%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.05% 95.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.99% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.95% 90.71%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 82.49% 98.24%
CHEMBL1781 P11387 DNA topoisomerase I 82.22% 97.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.35% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.95% 94.33%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.41% 92.80%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.31% 92.29%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.24% 97.14%

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 139589890
LOTUS LTS0256368
wikiData Q105259654