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Albisporachelin

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 3e21eb2c-a7d9-46d6-ab9a-8db9edc9d8e3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-5-[formyl(hydroxy)amino]-N-[(2S)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-methylamino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(methylamino)pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H39N7O10/c1-23-15(6-3-9-27(37)13-31)19(33)25-17(12-30)20(34)24-16(7-4-10-28(38)14-32)21(35)26(2)18-8-5-11-29(39)22(18)36/h13-18,23,30,37-39H,3-12H2,1-2H3,(H,24,34)(H,25,33)/t15-,16-,17-,18-/m0/s1
InChI Key VJIWUTHTOFWQLT-XSLAGTTESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H39N7O10
Molecular Weight 561.60 g/mol
Exact Mass 561.27584047 g/mol
Topological Polar Surface Area (TPSA) 232.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -3.37
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Albisporachelin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8413 84.13%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5669 56.69%
OATP2B1 inhibitior - 0.5750 57.50%
OATP1B1 inhibitior + 0.8667 86.67%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6436 64.36%
P-glycoprotein inhibitior + 0.6068 60.68%
P-glycoprotein substrate + 0.7328 73.28%
CYP3A4 substrate + 0.6680 66.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7678 76.78%
CYP3A4 inhibition - 0.9633 96.33%
CYP2C9 inhibition - 0.8530 85.30%
CYP2C19 inhibition - 0.8567 85.67%
CYP2D6 inhibition - 0.8974 89.74%
CYP1A2 inhibition - 0.9090 90.90%
CYP2C8 inhibition - 0.8589 85.89%
CYP inhibitory promiscuity - 0.9963 99.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5313 53.13%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9388 93.88%
Skin irritation - 0.7536 75.36%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3794 37.94%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6166 61.66%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4775 47.75%
Acute Oral Toxicity (c) III 0.5860 58.60%
Estrogen receptor binding + 0.6551 65.51%
Androgen receptor binding + 0.5373 53.73%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5532 55.32%
Aromatase binding + 0.5617 56.17%
PPAR gamma + 0.5203 52.03%
Honey bee toxicity - 0.8840 88.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.8897 88.97%

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 99.51% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL321 P14780 Matrix metalloproteinase 9 97.03% 92.12%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.50% 98.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.32% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.67% 94.66%
CHEMBL3837 P07711 Cathepsin L 93.53% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.87% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.86% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.26% 91.19%
CHEMBL204 P00734 Thrombin 91.11% 96.01%
CHEMBL3468 P55210 Caspase-7 90.17% 95.68%
CHEMBL237 P41145 Kappa opioid receptor 90.16% 98.10%
CHEMBL2514 O95665 Neurotensin receptor 2 89.79% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.21% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.95% 99.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.81% 95.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.83% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.57% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.56% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.36% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.19% 91.03%
CHEMBL4801 P29466 Caspase-1 85.57% 96.85%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.11% 96.90%
CHEMBL5028 O14672 ADAM10 85.06% 97.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.68% 96.31%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.66% 95.00%
CHEMBL274 P51681 C-C chemokine receptor type 5 83.61% 98.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.46% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.05% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.62% 95.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.97% 91.81%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.12% 97.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.06% 98.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.63% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.00% 100.00%

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 139590648
LOTUS LTS0209855
wikiData Q105287285