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Apicidin D1

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 551daa5a-8634-47ad-b6ee-f42808381dd5
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-hydroxy-6-oxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H49N5O7/c1-5-21(2)30-34(45)38-18-12-11-16-28(38)33(44)35-25(14-7-6-8-17-29(41)22(3)40)31(42)36-26(32(43)37-30)19-23-20-39(46-4)27-15-10-9-13-24(23)27/h9-10,13,15,20-22,25-26,28,30,40H,5-8,11-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43)/t21?,22?,25-,26-,28+,30-/m0/s1
InChI Key BCSAECULXJTTAB-XLBNHOPESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H49N5O7
Molecular Weight 639.80 g/mol
Exact Mass 639.36319892 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.04
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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CHEMBL356176
SCHEMBL19605518
BDBM50135741
(6S,9S,12S,14aR)-6-sec-Butyl-12-(7-hydroxy-6-oxo-octyl)-9-(1-methoxy-1H-indol-3-ylmethyl)-decahydro-4a,7,10,13-tetraaza-benzocyclododecene-5,8,11,14-tetraone

2D Structure

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2D Structure of Apicidin D1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8160 81.60%
Caco-2 - 0.8392 83.92%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5745 57.45%
OATP2B1 inhibitior - 0.7075 70.75%
OATP1B1 inhibitior + 0.8519 85.19%
OATP1B3 inhibitior + 0.9243 92.43%
MATE1 inhibitior - 0.8435 84.35%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9504 95.04%
P-glycoprotein inhibitior + 0.7634 76.34%
P-glycoprotein substrate + 0.8163 81.63%
CYP3A4 substrate + 0.7002 70.02%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8062 80.62%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7002 70.02%
CYP2C19 inhibition - 0.7427 74.27%
CYP2D6 inhibition - 0.7207 72.07%
CYP1A2 inhibition - 0.8909 89.09%
CYP2C8 inhibition + 0.5976 59.76%
CYP inhibitory promiscuity - 0.8496 84.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5756 57.56%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9418 94.18%
Skin irritation - 0.7720 77.20%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4096 40.96%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5752 57.52%
skin sensitisation - 0.8772 87.72%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5984 59.84%
Acute Oral Toxicity (c) III 0.6401 64.01%
Estrogen receptor binding + 0.7856 78.56%
Androgen receptor binding + 0.5509 55.09%
Thyroid receptor binding + 0.5176 51.76%
Glucocorticoid receptor binding + 0.7298 72.98%
Aromatase binding + 0.5663 56.63%
PPAR gamma + 0.7331 73.31%
Honey bee toxicity - 0.8118 81.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9170 91.70%

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 99.70% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.32% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 99.20% 92.97%
CHEMBL220 P22303 Acetylcholinesterase 97.76% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.62% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.57% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.35% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.47% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 96.44% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.23% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.61% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.20% 94.45%
CHEMBL325 Q13547 Histone deacetylase 1 93.33% 95.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.18% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.00% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.31% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.69% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.46% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.00% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.84% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 87.46% 83.82%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.54% 91.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.90% 97.64%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.03% 89.62%
CHEMBL2443 P49862 Kallikrein 7 83.91% 94.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.27% 98.33%
CHEMBL240 Q12809 HERG 82.52% 89.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.56% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.20% 93.00%

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 10875966
LOTUS LTS0268568
wikiData Q75064018