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Apicidin D3

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 a19e316a-dbef-4e2c-84a1-4e299ddc7cba
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12R)-3-butan-2-yl-9-(7-hydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILES (Canonical) CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCCC(C)O
SMILES (Isomeric) CCC(C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCCC(C)O
InChI InChI=1S/C34H51N5O6/c1-5-22(2)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-6-8-14-23(3)40)31(41)36-27(32(42)37-30)20-24-21-39(45-4)28-17-11-10-15-25(24)28/h10-11,15,17,21-23,26-27,29-30,40H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22?,23?,26-,27-,29+,30-/m0/s1
InChI Key PCPGDKJMCJKQBE-KUAULRTKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H51N5O6
Molecular Weight 625.80 g/mol
Exact Mass 625.38393436 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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SCHEMBL19605613

2D Structure

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2D Structure of Apicidin D3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8713 87.13%
Caco-2 - 0.8355 83.55%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6389 63.89%
OATP2B1 inhibitior - 0.7090 70.90%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.8268 82.68%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9643 96.43%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.8224 82.24%
CYP3A4 substrate + 0.7052 70.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8002 80.02%
CYP3A4 inhibition + 0.6309 63.09%
CYP2C9 inhibition - 0.6673 66.73%
CYP2C19 inhibition - 0.7362 73.62%
CYP2D6 inhibition - 0.7199 71.99%
CYP1A2 inhibition - 0.8868 88.68%
CYP2C8 inhibition + 0.5239 52.39%
CYP inhibitory promiscuity - 0.8219 82.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5894 58.94%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9463 94.63%
Skin irritation - 0.7793 77.93%
Skin corrosion - 0.9323 93.23%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4201 42.01%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5824 58.24%
skin sensitisation - 0.8801 88.01%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6841 68.41%
Acute Oral Toxicity (c) III 0.6394 63.94%
Estrogen receptor binding + 0.7775 77.75%
Androgen receptor binding + 0.5880 58.80%
Thyroid receptor binding - 0.5055 50.55%
Glucocorticoid receptor binding + 0.7102 71.02%
Aromatase binding + 0.5577 55.77%
PPAR gamma + 0.6970 69.70%
Honey bee toxicity - 0.7964 79.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5963 59.63%
Fish aquatic toxicity + 0.9341 93.41%

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 99.61% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.41% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 99.06% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.24% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 97.50% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.37% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.70% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.27% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.18% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.89% 93.99%
CHEMBL220 P22303 Acetylcholinesterase 94.84% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 93.76% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.93% 94.45%
CHEMBL240 Q12809 HERG 92.02% 89.76%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.48% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.99% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.23% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.05% 97.64%
CHEMBL325 Q13547 Histone deacetylase 1 87.83% 95.92%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.64% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.48% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.21% 91.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.55% 98.33%
CHEMBL2443 P49862 Kallikrein 7 84.12% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.22% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.00% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.68% 91.81%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.65% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.53% 97.14%
CHEMBL228 P31645 Serotonin transporter 81.00% 95.51%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.87% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.82% 93.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.77% 96.31%

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 10952288
LOTUS LTS0263573
wikiData Q77492140