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Apicidin B

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 9f7cd508-11f8-4a05-ab47-03445befff19
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-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H47N5O6/c1-5-21(3)29-33(43)37-18-12-17-28(37)32(42)34-25(15-9-7-8-13-23(39)6-2)30(40)35-26(31(41)36-29)19-22-20-38(44-4)27-16-11-10-14-24(22)27/h10-11,14,16,20-21,25-26,28-29H,5-9,12-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t21?,25-,26-,28+,29-/m0/s1
InChI Key HZWIJOWMGPTNRA-LAYXVCJNSA-N
Popularity 4 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 12

Synonyms

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SCHEMBL18373229

2D Structure

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2D Structure of Apicidin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9559 95.59%
Caco-2 - 0.8220 82.20%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5588 55.88%
OATP2B1 inhibitior - 0.5682 56.82%
OATP1B1 inhibitior + 0.8516 85.16%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.7435 74.35%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9269 92.69%
P-glycoprotein inhibitior + 0.7995 79.95%
P-glycoprotein substrate + 0.8264 82.64%
CYP3A4 substrate + 0.6894 68.94%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8265 82.65%
CYP3A4 inhibition + 0.5269 52.69%
CYP2C9 inhibition - 0.6972 69.72%
CYP2C19 inhibition - 0.7356 73.56%
CYP2D6 inhibition - 0.8240 82.40%
CYP1A2 inhibition - 0.8229 82.29%
CYP2C8 inhibition + 0.6060 60.60%
CYP inhibitory promiscuity - 0.8185 81.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5939 59.39%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9451 94.51%
Skin irritation - 0.7806 78.06%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6687 66.87%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8794 87.94%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5581 55.81%
Acute Oral Toxicity (c) III 0.6321 63.21%
Estrogen receptor binding + 0.7464 74.64%
Androgen receptor binding + 0.5440 54.40%
Thyroid receptor binding + 0.5206 52.06%
Glucocorticoid receptor binding + 0.7203 72.03%
Aromatase binding + 0.5571 55.71%
PPAR gamma + 0.7104 71.04%
Honey bee toxicity - 0.8012 80.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9505 95.05%

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 99.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.16% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 99.08% 92.97%
CHEMBL325 Q13547 Histone deacetylase 1 98.77% 95.92%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 97.92% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.87% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.15% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 96.49% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.42% 93.99%
CHEMBL240 Q12809 HERG 95.12% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.78% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.44% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.16% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.99% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.13% 95.89%
CHEMBL1829 O15379 Histone deacetylase 3 89.72% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.50% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.28% 93.03%
CHEMBL2443 P49862 Kallikrein 7 87.93% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.85% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.38% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.24% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.76% 82.69%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.04% 94.66%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.39% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.73% 98.33%
CHEMBL1902 P62942 FK506-binding protein 1A 81.31% 97.05%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.04% 97.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.21% 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 9960500
LOTUS LTS0115146
wikiData Q77383775