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Kailuin 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 768eb4bd-d5f6-4740-992e-774b84aa8515
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-non-2-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CCCCCCC=CCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)CC)CC(C)C)C(C)O)CO)CC(C)C
SMILES (Isomeric) CCCCCC/C=C\CC1CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)[C@@H](C)CC)CC(C)C)[C@@H](C)O)CO)CC(C)C
InChI InChI=1S/C37H65N5O9/c1-9-11-12-13-14-15-16-17-26-20-30(45)38-27(18-22(3)4)33(46)40-29(21-43)35(48)42-32(25(8)44)36(49)39-28(19-23(5)6)34(47)41-31(24(7)10-2)37(50)51-26/h15-16,22-29,31-32,43-44H,9-14,17-21H2,1-8H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/b16-15-/t24-,25+,26?,27+,28+,29-,31-,32-/m0/s1
InChI Key GHEZHKUKWGKOHT-GUUSHFEPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H65N5O9
Molecular Weight 723.90 g/mol
Exact Mass 723.47822867 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-non-2-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
(3S,6R,9S,12S,15R)-3-((2S)-butan-2-yl)-9-((1R)-1-hydroxyethyl)-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-((Z)-non-2-enyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
RefChem:150847
CHEBI:210412

2D Structure

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2D Structure of Kailuin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7586 75.86%
Caco-2 - 0.8541 85.41%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7255 72.55%
OATP2B1 inhibitior - 0.5724 57.24%
OATP1B1 inhibitior + 0.7989 79.89%
OATP1B3 inhibitior + 0.8680 86.80%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9246 92.46%
P-glycoprotein inhibitior + 0.7167 71.67%
P-glycoprotein substrate + 0.7674 76.74%
CYP3A4 substrate + 0.6320 63.20%
CYP2C9 substrate - 0.8343 83.43%
CYP2D6 substrate - 0.8633 86.33%
CYP3A4 inhibition + 0.5686 56.86%
CYP2C9 inhibition - 0.9245 92.45%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9082 90.82%
CYP1A2 inhibition - 0.9274 92.74%
CYP2C8 inhibition - 0.6262 62.62%
CYP inhibitory promiscuity - 0.9834 98.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6272 62.72%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9152 91.52%
Skin irritation - 0.7826 78.26%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4806 48.06%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6266 62.66%
skin sensitisation - 0.8710 87.10%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5534 55.34%
Acute Oral Toxicity (c) III 0.6830 68.30%
Estrogen receptor binding + 0.8031 80.31%
Androgen receptor binding + 0.6302 63.02%
Thyroid receptor binding - 0.4916 49.16%
Glucocorticoid receptor binding + 0.6959 69.59%
Aromatase binding + 0.6584 65.84%
PPAR gamma + 0.7036 70.36%
Honey bee toxicity - 0.8515 85.15%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5455 54.55%
Fish aquatic toxicity + 0.7455 74.55%

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 99.30% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 97.24% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.69% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 96.54% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.45% 90.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.79% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.49% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 95.39% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.03% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 94.54% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.37% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.69% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 93.65% 97.79%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.08% 94.66%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.69% 92.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.49% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.18% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.42% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.46% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.14% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.62% 89.00%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 87.61% 94.55%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.35% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.55% 92.86%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.05% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 85.40% 94.73%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.87% 97.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.16% 95.00%
CHEMBL1949 P62937 Cyclophilin A 84.12% 98.57%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.04% 95.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.98% 82.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.37% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.83% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.67% 91.81%
CHEMBL2443 P49862 Kallikrein 7 80.92% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71519326
LOTUS LTS0044000
wikiData Q105106868