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(3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

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 daff6b64-e5eb-4a7f-bbd6-630eeda92761
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H42N2O6/c1-14(2)21-23(30)26-12-8-11-18(26)24(31)32-20(13-19(28)17(5)22(29)25-21)15(3)9-6-7-10-16(4)27/h14-21,27-28H,6-13H2,1-5H3,(H,25,29)/t15-,16+,17+,18+,19-,20+,21+/m0/s1
InChI Key JKARYSQDCYPQGG-MEBXZZOTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H42N2O6
Molecular Weight 454.60 g/mol
Exact Mass 454.30428706 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6059 60.59%
Caco-2 - 0.6368 63.68%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4532 45.32%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior + 0.8983 89.83%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8319 83.19%
P-glycoprotein inhibitior - 0.5728 57.28%
P-glycoprotein substrate + 0.7776 77.76%
CYP3A4 substrate + 0.6362 63.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.9223 92.23%
CYP2C9 inhibition - 0.9235 92.35%
CYP2C19 inhibition - 0.8963 89.63%
CYP2D6 inhibition - 0.9450 94.50%
CYP1A2 inhibition - 0.9480 94.80%
CYP2C8 inhibition - 0.8435 84.35%
CYP inhibitory promiscuity - 0.9546 95.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6035 60.35%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9656 96.56%
Skin irritation - 0.7942 79.42%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5248 52.48%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6518 65.18%
skin sensitisation - 0.8904 89.04%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5085 50.85%
Acute Oral Toxicity (c) III 0.6475 64.75%
Estrogen receptor binding + 0.6129 61.29%
Androgen receptor binding + 0.5442 54.42%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5553 55.53%
Aromatase binding - 0.5608 56.08%
PPAR gamma - 0.5450 54.50%
Honey bee toxicity - 0.8451 84.51%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.7024 70.24%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.01% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.83% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.70% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 95.54% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.99% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.10% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.54% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.45% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.71% 82.38%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.40% 94.66%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.35% 98.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.02% 99.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.95% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.46% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.97% 93.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.89% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.22% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.62% 97.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.27% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 81.92% 95.92%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.90% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.84% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.74% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.44% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.47% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.29% 96.47%

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 163098812
LOTUS LTS0233479
wikiData Q105130104