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Ferintoic acid 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 ffb0592f-7693-4032-878d-13283fba1202
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H58N8O9/c1-27(2)39-43(59)49-36(22-19-29-17-20-32(55)21-18-29)44(60)54(4)28(3)40(56)50-37(24-30-12-6-5-7-13-30)41(57)47-23-11-10-16-35(42(58)53-39)51-46(63)52-38(45(61)62)25-31-26-48-34-15-9-8-14-33(31)34/h5-9,12-15,17-18,20-21,26-28,35-39,48,55H,10-11,16,19,22-25H2,1-4H3,(H,47,57)(H,49,59)(H,50,56)(H,53,58)(H,61,62)(H2,51,52,63)/t28-,35+,36-,37-,38?,39-/m0/s1
InChI Key ZATXZWLJJMKQDB-AOWMEVDFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H58N8O9
Molecular Weight 867.00 g/mol
Exact Mass 866.43267546 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 8
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
(2S)-2-(((3S,6S,9S,12S,15R)-3-benzyl-9-(2-(4-hydroxyphenyl)ethyl)-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
2-(((3S,6S,9S,12S,15R)-3-benzyl-9-(2-(4-hydroxyphenyl)ethyl)-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-3-(1H-indol-3-yl)propanoic acid
RefChem:140236
CHEBI:213256

2D Structure

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2D Structure of Ferintoic acid A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7857 78.57%
Caco-2 - 0.8756 87.56%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6083 60.83%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.8424 84.24%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9402 94.02%
P-glycoprotein inhibitior + 0.7568 75.68%
P-glycoprotein substrate + 0.8648 86.48%
CYP3A4 substrate + 0.7370 73.70%
CYP2C9 substrate - 0.6079 60.79%
CYP2D6 substrate - 0.8305 83.05%
CYP3A4 inhibition + 0.6163 61.63%
CYP2C9 inhibition - 0.5487 54.87%
CYP2C19 inhibition - 0.6946 69.46%
CYP2D6 inhibition - 0.9004 90.04%
CYP1A2 inhibition - 0.8992 89.92%
CYP2C8 inhibition + 0.7140 71.40%
CYP inhibitory promiscuity + 0.5721 57.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6485 64.85%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.7936 79.36%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6678 66.78%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5946 59.46%
skin sensitisation - 0.8872 88.72%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8674 86.74%
Acute Oral Toxicity (c) III 0.6683 66.83%
Estrogen receptor binding + 0.8131 81.31%
Androgen receptor binding + 0.6893 68.93%
Thyroid receptor binding + 0.6098 60.98%
Glucocorticoid receptor binding + 0.6325 63.25%
Aromatase binding + 0.5733 57.33%
PPAR gamma + 0.7888 78.88%
Honey bee toxicity - 0.7372 73.72%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9109 91.09%

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 99.90% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 99.12% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.74% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.63% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.53% 88.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.21% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.68% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.77% 85.14%
CHEMBL1293287 P14735 Insulin-degrading enzyme 92.63% 88.10%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 92.24% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.22% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.61% 92.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.24% 92.62%
CHEMBL1949 P62937 Cyclophilin A 89.87% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.83% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.59% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.58% 95.89%
CHEMBL268 P43235 Cathepsin K 88.15% 96.85%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.71% 93.99%
CHEMBL3837 P07711 Cathepsin L 87.36% 96.61%
CHEMBL1808 P12821 Angiotensin-converting enzyme 87.02% 93.39%
CHEMBL2535 P11166 Glucose transporter 86.94% 98.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.41% 94.62%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 86.16% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.82% 99.15%
CHEMBL4644 P41968 Melanocortin receptor 3 85.39% 99.52%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 84.50% 87.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.78% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.05% 97.14%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 82.83% 89.76%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.49% 88.42%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.26% 96.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.13% 95.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.56% 98.59%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.50% 96.33%

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 139292170
LOTUS LTS0271668
wikiData Q77559902