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Aspereline C

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 80e6fd8c-85a4-403e-9870-b7363bd1ed99
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,3S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H78N10O11/c1-18-24(4)30(48-36(62)41(10,11)51-33(59)29(23(2)3)47-37(63)42(12,13)53-38(64)43(14,15)49-27(7)56)34(60)52-40(8,9)35(61)46-25(5)31(57)45-26(6)32(58)50-44(16,17)39(65)54-21-19-20-28(54)22-55/h23-26,28-30,55H,18-22H2,1-17H3,(H,45,57)(H,46,61)(H,47,63)(H,48,62)(H,49,56)(H,50,58)(H,51,59)(H,52,60)(H,53,64)/t24-,25-,26-,28-,29-,30-/m0/s1
InChI Key HZQUHROMJDWEGY-QXUMGSNFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H78N10O11
Molecular Weight 923.20 g/mol
Exact Mass 922.58515334 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.86
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 22

Synonyms

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(2S,3S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-methylpentanamide
(2S,3R)-2-((2-(((2S)-2-((2-((2-acetamido-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-3-methylbutanoyl)amino)-2-methylpropanoyl)amino)-N-(1-(((2S)-1-(((2S)-1-((1-((2S)-2-(hydroxymethyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)-3-methylpentanamide
(2S,3R)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-methylpentanamide
(2S,3S)-2-((2-(((2S)-2-((2-((2-acetamido-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-3-methylbutanoyl)amino)-2-methylpropanoyl)amino)-N-(1-(((2S)-1-(((2S)-1-((1-((2S)-2-(hydroxymethyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)-3-methylpentanamide
RefChem:114749
1169571-14-5
(2S,3S)-2-((1-Hydroxy-2-(((2S)-1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxyethylidene)amino)-2-methylpropylidene)amino)-2-methylpropylidene)amino)-3-methylbutylidene)amino)-2-methylpropylidene)amino)-N-(1-(((1S)-1-(((1S)-1-((1-((2S)-2-(hydroxymethyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)-1-methylethyl)-3-methylpentanimidate
(2S,3S)-2-[(1-Hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene]amino}-2-methylpropylidene)amino]-N-(1-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-3-methylpentanimidate
CHEBI:197688

2D Structure

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2D Structure of Aspereline C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7466 74.66%
Caco-2 - 0.8539 85.39%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4871 48.71%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8739 87.39%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8414 84.14%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.7346 73.46%
CYP3A4 substrate + 0.6373 63.73%
CYP2C9 substrate - 0.7919 79.19%
CYP2D6 substrate - 0.8488 84.88%
CYP3A4 inhibition - 0.6404 64.04%
CYP2C9 inhibition - 0.8735 87.35%
CYP2C19 inhibition - 0.7752 77.52%
CYP2D6 inhibition - 0.8742 87.42%
CYP1A2 inhibition - 0.9285 92.85%
CYP2C8 inhibition - 0.7237 72.37%
CYP inhibitory promiscuity - 0.9374 93.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6406 64.06%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.7785 77.85%
Skin corrosion - 0.8967 89.67%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7173 71.73%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.7593 75.93%
skin sensitisation - 0.8859 88.59%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6666 66.66%
Acute Oral Toxicity (c) III 0.6755 67.55%
Estrogen receptor binding + 0.7482 74.82%
Androgen receptor binding + 0.6586 65.86%
Thyroid receptor binding + 0.5995 59.95%
Glucocorticoid receptor binding + 0.6333 63.33%
Aromatase binding + 0.6602 66.02%
PPAR gamma + 0.7131 71.31%
Honey bee toxicity - 0.8789 87.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8011 80.11%

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 98.89% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.00% 97.25%
CHEMBL3837 P07711 Cathepsin L 96.14% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL4072 P07858 Cathepsin B 94.67% 93.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.00% 94.66%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.92% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.47% 93.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.36% 96.31%
CHEMBL340 P08684 Cytochrome P450 3A4 92.87% 91.19%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 91.79% 96.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.84% 90.93%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.81% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 88.89% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.52% 93.04%
CHEMBL1873 P00750 Tissue-type plasminogen activator 87.65% 93.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.07% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.98% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.53% 96.61%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.25% 94.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.20% 92.86%
CHEMBL4801 P29466 Caspase-1 86.16% 96.85%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.11% 97.56%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.67% 98.46%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.45% 99.18%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.35% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.83% 96.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.65% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.45% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.65% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.44% 98.75%
CHEMBL3691 Q13822 Autotaxin 83.40% 96.39%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.88% 96.95%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 82.78% 98.24%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 82.36% 98.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.36% 97.14%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.27% 97.86%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.08% 97.47%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 81.94% 95.52%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.90% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.04% 97.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.90% 93.03%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.46% 96.33%
CHEMBL3202 P48147 Prolyl endopeptidase 80.41% 90.65%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.30% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.28% 95.89%

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 44178748
LOTUS LTS0234320
wikiData Q75053323