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Anabaenopeptin I

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 8de13c90-81d9-4540-b86e-9baffc3a4496
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,3S)-2-[[(3S,6S,9S,12S,15R)-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H61N7O9/c1-9-23(6)31(37(52)53)44-38(54)42-27-12-10-11-19-39-33(48)29(20-21(2)3)41-32(47)24(7)45(8)36(51)28(18-15-25-13-16-26(46)17-14-25)40-35(50)30(22(4)5)43-34(27)49/h13-14,16-17,21-24,27-31,46H,9-12,15,18-20H2,1-8H3,(H,39,48)(H,40,50)(H,41,47)(H,43,49)(H,52,53)(H2,42,44,54)/t23-,24-,27+,28-,29-,30-,31-/m0/s1
InChI Key WPCJIMNKFPGERC-HZWZLZKKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H61N7O9
Molecular Weight 759.90 g/mol
Exact Mass 759.45307655 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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CHEMBL446466
DTXSID401019026
BDBM50478891

2D Structure

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2D Structure of Anabaenopeptin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7197 71.97%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6482 64.82%
OATP2B1 inhibitior + 0.5648 56.48%
OATP1B1 inhibitior + 0.8246 82.46%
OATP1B3 inhibitior + 0.9257 92.57%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7216 72.16%
P-glycoprotein inhibitior + 0.7343 73.43%
P-glycoprotein substrate + 0.8793 87.93%
CYP3A4 substrate + 0.6895 68.95%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition - 0.5630 56.30%
CYP2C9 inhibition - 0.7438 74.38%
CYP2C19 inhibition - 0.7515 75.15%
CYP2D6 inhibition - 0.9055 90.55%
CYP1A2 inhibition - 0.9240 92.40%
CYP2C8 inhibition + 0.6703 67.03%
CYP inhibitory promiscuity - 0.9321 93.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6665 66.65%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.7802 78.02%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5519 55.19%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6429 64.29%
skin sensitisation - 0.8806 88.06%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8701 87.01%
Acute Oral Toxicity (c) III 0.6548 65.48%
Estrogen receptor binding + 0.8139 81.39%
Androgen receptor binding + 0.7310 73.10%
Thyroid receptor binding + 0.5877 58.77%
Glucocorticoid receptor binding + 0.6350 63.50%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.7238 72.38%
Honey bee toxicity - 0.8084 80.84%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8906 89.06%

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 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL268 P43235 Cathepsin K 96.37% 96.85%
CHEMBL4072 P07858 Cathepsin B 95.25% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.06% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.64% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.08% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.49% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.59% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.49% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.02% 94.45%
CHEMBL1949 P62937 Cyclophilin A 88.55% 98.57%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.30% 90.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.22% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.11% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.66% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.12% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.00% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.81% 95.89%
CHEMBL4616 Q92847 Ghrelin receptor 84.31% 92.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.84% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 83.68% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.52% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.63% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.63% 96.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.67% 89.50%
CHEMBL4208 P20618 Proteasome component C5 80.57% 90.00%
CHEMBL3837 P07711 Cathepsin L 80.41% 96.61%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.09% 90.71%

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 21606664
LOTUS LTS0049457
wikiData Q104246210