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FR901451

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 acefdbeb-02ba-417a-a6a4-6ddc989a29a4
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 24-[(2-amino-3-hydroxybutanoyl)amino]-15-benzyl-32-(1H-indol-3-ylmethyl)-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,39,46-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,40,45-decazatetracyclo[16.16.10.26,29.09,13]hexatetracontane-37-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H79N13O18/c1-29(2)21-37-51(79)64-36-17-10-11-19-62-45(75)24-42(60(88)89)70-54(82)39-25-46(76)90-28-43(71-56(84)44-18-12-20-73(44)59(87)41(69-50(36)78)22-32-13-6-5-7-14-32)55(83)67-40(26-47(77)91-31(4)49(58(86)68-37)72-57(85)48(61)30(3)74)53(81)65-38(52(80)66-39)23-33-27-63-35-16-9-8-15-34(33)35/h5-9,13-16,27,29-31,36-44,48-49,63,74H,10-12,17-26,28,61H2,1-4H3,(H,62,75)(H,64,79)(H,65,81)(H,66,80)(H,67,83)(H,68,86)(H,69,78)(H,70,82)(H,71,84)(H,72,85)(H,88,89)
InChI Key IGCVJULNJMQDMD-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C60H79N13O18
Molecular Weight 1270.30 g/mol
Exact Mass 1269.56660272 g/mol
Topological Polar Surface Area (TPSA) 463.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -3.88
H-Bond Acceptor 18
H-Bond Donor 14
Rotatable Bonds 10

Synonyms

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24-((2-amino-3-hydroxybutanoyl)amino)-15-benzyl-32-(1H-indol-3-ylmethyl)-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,39,46-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,40,45-decazatetracyclo(16.16.10.26,29.09,13)hexatetracontane-37-carboxylic acid
24-[(2-amino-3-hydroxybutanoyl)amino]-15-benzyl-32-(1H-indol-3-ylmethyl)-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,39,46-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,40,45-decazatetracyclo[16.16.10.26,29.09,13]hexatetracontane-37-carboxylic acid
RefChem:921847
FR 901451
FR-901451
CHEBI:227546

2D Structure

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2D Structure of FR901451

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6608 66.08%
Caco-2 - 0.8671 86.71%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4315 43.15%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8362 83.62%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.7409 74.09%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9457 94.57%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.8795 87.95%
CYP3A4 substrate + 0.7429 74.29%
CYP2C9 substrate - 0.7845 78.45%
CYP2D6 substrate - 0.8042 80.42%
CYP3A4 inhibition - 0.5933 59.33%
CYP2C9 inhibition - 0.8750 87.50%
CYP2C19 inhibition - 0.8598 85.98%
CYP2D6 inhibition - 0.9107 91.07%
CYP1A2 inhibition - 0.9524 95.24%
CYP2C8 inhibition + 0.7652 76.52%
CYP inhibitory promiscuity - 0.8000 80.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5670 56.70%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.7913 79.13%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7004 70.04%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5105 51.05%
skin sensitisation - 0.8891 88.91%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8259 82.59%
Acute Oral Toxicity (c) III 0.5435 54.35%
Estrogen receptor binding + 0.7667 76.67%
Androgen receptor binding + 0.6547 65.47%
Thyroid receptor binding + 0.6191 61.91%
Glucocorticoid receptor binding + 0.6927 69.27%
Aromatase binding + 0.6708 67.08%
PPAR gamma + 0.8026 80.26%
Honey bee toxicity - 0.6701 67.01%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8388 83.88%

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 99.93% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.95% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.94% 97.64%
CHEMBL4040 P28482 MAP kinase ERK2 97.40% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.40% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.67% 91.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.42% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.94% 95.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 93.14% 96.39%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.87% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.79% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.63% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.14% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.86% 97.09%
CHEMBL2535 P11166 Glucose transporter 90.32% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.53% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.17% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 88.69% 92.97%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.61% 93.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.18% 88.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.73% 83.10%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.65% 97.56%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 84.35% 98.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.81% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.72% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.21% 82.38%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.78% 95.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.57% 98.05%
CHEMBL1902 P62942 FK506-binding protein 1A 82.52% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.92% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 81.44% 98.59%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.41% 96.90%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.03% 95.83%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.97% 92.88%
CHEMBL1255126 O15151 Protein Mdm4 80.95% 90.20%
CHEMBL3384 Q16512 Protein kinase N1 80.67% 80.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.65% 88.42%

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 9920078
LOTUS LTS0131594
wikiData Q104168756