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Apicidin C

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 f0898305-dff8-4b90-9455-04c56c50a9e4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12R)-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-3-propan-2-yl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H47N5O6/c1-5-23(39)13-7-6-8-15-25-30(40)35-26(19-22-20-38(44-4)27-16-10-9-14-24(22)27)31(41)36-29(21(2)3)33(43)37-18-12-11-17-28(37)32(42)34-25/h9-10,14,16,20-21,25-26,28-29H,5-8,11-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t25-,26-,28+,29-/m0/s1
InChI Key GWLHFNKLJRZBAI-KGKLHAENSA-N
Popularity 123 references in papers

Physical and Chemical Properties

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Molecular Formula C33H47N5O6
Molecular Weight 609.80 g/mol
Exact Mass 609.35263424 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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Apicidin C_120251
SCHEMBL19605614
CHEBI:180988
(3S,6S,9S,12R)-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-3-propan-2-yl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

2D Structure

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2D Structure of Apicidin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9282 92.82%
Caco-2 - 0.8161 81.61%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6843 68.43%
OATP2B1 inhibitior - 0.5673 56.73%
OATP1B1 inhibitior + 0.8639 86.39%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.7435 74.35%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9425 94.25%
P-glycoprotein inhibitior + 0.7923 79.23%
P-glycoprotein substrate + 0.8300 83.00%
CYP3A4 substrate + 0.6871 68.71%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8265 82.65%
CYP3A4 inhibition + 0.5095 50.95%
CYP2C9 inhibition - 0.6289 62.89%
CYP2C19 inhibition - 0.6819 68.19%
CYP2D6 inhibition - 0.7897 78.97%
CYP1A2 inhibition - 0.8693 86.93%
CYP2C8 inhibition + 0.6117 61.17%
CYP inhibitory promiscuity - 0.7364 73.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5839 58.39%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9473 94.73%
Skin irritation - 0.7847 78.47%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7086 70.86%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6449 64.49%
skin sensitisation - 0.8794 87.94%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6444 64.44%
Acute Oral Toxicity (c) III 0.6362 63.62%
Estrogen receptor binding + 0.7353 73.53%
Androgen receptor binding + 0.5462 54.62%
Thyroid receptor binding + 0.5384 53.84%
Glucocorticoid receptor binding + 0.7261 72.61%
Aromatase binding + 0.5606 56.06%
PPAR gamma + 0.7163 71.63%
Honey bee toxicity - 0.8255 82.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9366 93.66%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.73% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.22% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 99.21% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.04% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.96% 95.56%
CHEMBL325 Q13547 Histone deacetylase 1 96.82% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 96.20% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.49% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.30% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.70% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 91.86% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.32% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.29% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.19% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.79% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.71% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.81% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.47% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.42% 89.00%
CHEMBL1829 O15379 Histone deacetylase 3 85.99% 95.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.87% 82.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.12% 89.62%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.16% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.28% 98.33%
CHEMBL2443 P49862 Kallikrein 7 81.99% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.53% 97.50%
CHEMBL4040 P28482 MAP kinase ERK2 80.10% 83.82%

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 9873674
LOTUS LTS0008064
wikiData Q77506762