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Isaridin F

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 b59a5eaa-9439-4ff8-a798-a85e66789305
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 16-benzyl-10-ethyl-11,14-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H51N5O7/c1-8-25-30(41)35-17-16-28(40)46-27(19-21(2)3)33(44)39-18-12-15-26(39)31(42)36-24(20-23-13-10-9-11-14-23)32(43)38(7)29(22(4)5)34(45)37(25)6/h9-11,13-14,21-22,24-27,29H,8,12,15-20H2,1-7H3,(H,35,41)(H,36,42)
InChI Key VRGLAEXTCRCECS-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H51N5O7
Molecular Weight 641.80 g/mol
Exact Mass 641.37884898 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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16-benzyl-10-ethyl-11,14-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo(17.3.0)docosane-2,5,9,12,15,18-hexone
16-benzyl-10-ethyl-11,14-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
RefChem:148892
CHEBI:204134

2D Structure

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2D Structure of Isaridin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8114 81.14%
Caco-2 - 0.7823 78.23%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.6790 67.90%
OATP2B1 inhibitior - 0.5647 56.47%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.9178 91.78%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9289 92.89%
P-glycoprotein inhibitior + 0.8174 81.74%
P-glycoprotein substrate + 0.8126 81.26%
CYP3A4 substrate + 0.6713 67.13%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.7923 79.23%
CYP2C19 inhibition - 0.7363 73.63%
CYP2D6 inhibition - 0.9034 90.34%
CYP1A2 inhibition - 0.9362 93.62%
CYP2C8 inhibition + 0.5141 51.41%
CYP inhibitory promiscuity - 0.9384 93.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6270 62.70%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9388 93.88%
Skin irritation - 0.7974 79.74%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3620 36.20%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.8944 89.44%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8197 81.97%
Acute Oral Toxicity (c) III 0.6417 64.17%
Estrogen receptor binding + 0.7355 73.55%
Androgen receptor binding + 0.6140 61.40%
Thyroid receptor binding + 0.5563 55.63%
Glucocorticoid receptor binding + 0.7137 71.37%
Aromatase binding + 0.5424 54.24%
PPAR gamma + 0.7433 74.33%
Honey bee toxicity - 0.8262 82.62%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8224 82.24%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 96.38% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.09% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.10% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.58% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.49% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.19% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.97% 82.38%
CHEMBL255 P29275 Adenosine A2b receptor 91.56% 98.59%
CHEMBL226 P30542 Adenosine A1 receptor 90.67% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.73% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.72% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 89.52% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.14% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.62% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.61% 86.33%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 85.55% 96.42%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.18% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.96% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.60% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.97% 99.18%
CHEMBL3202 P48147 Prolyl endopeptidase 82.43% 90.65%
CHEMBL4616 Q92847 Ghrelin receptor 82.41% 92.00%
CHEMBL228 P31645 Serotonin transporter 82.11% 95.51%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.57% 93.03%

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 71745528
LOTUS LTS0274952
wikiData Q77384038