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Aciculitin A

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 3167f0af-7d83-4ab2-882c-bd27dbdb9f2b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,3R,4E,6E)-N-[(E)-1-[[(1S,13E,31S,32S,35R)-10-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-4-(3-amino-3-oxopropyl)-13-ethylidene-21-hydroxy-35-[(1R)-1-hydroxyethyl]-31-methyl-3,6,9,12,15,29,33,36-octaoxo-2,5,8,11,14,24,26,30,34,37-decazatetracyclo[14.12.9.118,22.023,27]octatriaconta-18(38),19,21,23(27),24-pentaen-32-yl]amino]-1-oxobut-2-en-2-yl]-2-hydroxy-3-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytrideca-4,6-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H86N14O21/c1-6-9-10-11-12-13-14-15-16-41(96-61-51(85)49(83)40(79)26-95-61)50(84)60(94)70-33(8-3)52(86)73-45-28(4)67-55(89)37-23-35-47(66-27-65-35)31-21-30(17-19-38(31)77)22-36(72-59(93)46(29(5)76)74-58(45)92)56(90)69-32(7-2)53(87)75-48(39(78)24-43(63)81)57(91)64-25-44(82)68-34(54(88)71-37)18-20-42(62)80/h7-8,13-17,19,21,27-29,34,36-37,39-41,45-46,48-51,61,76-79,83-85H,6,9-12,18,20,22-26H2,1-5H3,(H2,62,80)(H2,63,81)(H,64,91)(H,65,66)(H,67,89)(H,68,82)(H,69,90)(H,70,94)(H,71,88)(H,72,93)(H,73,86)(H,74,92)(H,75,87)/b14-13+,16-15+,32-7+,33-8+/t28-,29+,34?,36?,37-,39-,40+,41+,45-,46+,48?,49-,50-,51-,61?/m0/s1
InChI Key MSPKEYCCLJEDPB-XKBWBROQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H86N14O21
Molecular Weight 1351.40 g/mol
Exact Mass 1350.60919581 g/mol
Topological Polar Surface Area (TPSA) 566.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -6.39
H-Bond Acceptor 22
H-Bond Donor 20
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aciculitin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7173 71.73%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4596 45.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7964 79.64%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9533 95.33%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8729 87.29%
CYP3A4 substrate + 0.7575 75.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8626 86.26%
CYP3A4 inhibition - 0.5116 51.16%
CYP2C9 inhibition - 0.8313 83.13%
CYP2C19 inhibition - 0.8313 83.13%
CYP2D6 inhibition - 0.8761 87.61%
CYP1A2 inhibition - 0.8375 83.75%
CYP2C8 inhibition + 0.8688 86.88%
CYP inhibitory promiscuity - 0.8334 83.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5853 58.53%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.5778 57.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7199 71.99%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5109 51.09%
skin sensitisation - 0.8594 85.94%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8295 82.95%
Acute Oral Toxicity (c) III 0.6340 63.40%
Estrogen receptor binding + 0.5281 52.81%
Androgen receptor binding + 0.7636 76.36%
Thyroid receptor binding + 0.7857 78.57%
Glucocorticoid receptor binding + 0.8158 81.58%
Aromatase binding + 0.7719 77.19%
PPAR gamma + 0.7316 73.16%
Honey bee toxicity - 0.6243 62.43%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6053 60.53%
Fish aquatic toxicity + 0.9262 92.62%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.96% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.42% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.36% 99.17%
CHEMBL236 P41143 Delta opioid receptor 98.28% 99.35%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.08% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 97.87% 92.88%
CHEMBL3038469 P24941 CDK2/Cyclin A 97.83% 91.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.84% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 96.77% 91.03%
CHEMBL4040 P28482 MAP kinase ERK2 96.15% 83.82%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.82% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.19% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.77% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.36% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.86% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 92.29% 95.93%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.06% 89.34%
CHEMBL1937 Q92769 Histone deacetylase 2 91.72% 94.75%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.49% 83.10%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.80% 95.71%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 90.28% 80.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.16% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.65% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 88.62% 98.59%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.05% 93.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.95% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.64% 93.56%
CHEMBL2535 P11166 Glucose transporter 87.60% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.38% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.68% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.52% 94.73%
CHEMBL299 P17252 Protein kinase C alpha 86.09% 98.03%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.74% 93.10%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 85.53% 88.84%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.43% 90.24%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.32% 82.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.91% 99.15%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.52% 85.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.41% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.99% 97.53%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.97% 89.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.97% 83.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.38% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.63% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.52% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.34% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.26% 90.08%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 82.11% 95.20%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.98% 97.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.91% 95.83%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.51% 89.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.68% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.67% 94.80%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.64% 97.64%

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 6475019
LOTUS LTS0118834
wikiData Q105171325