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3,6-Dibenzyl-24-butan-2-yl-12-(3-hydroxybutan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

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 b142a011-cc95-4037-82e5-14a97ca2f8a4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3,6-dibenzyl-24-butan-2-yl-12-(3-hydroxybutan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H92N8O12/c1-17-37(8)46-57(76)65(14)47(35(4)5)52(71)61-42(31-34(2)3)55(74)67(16)50(60(11,12)79)59(78)80-49(38(9)39(10)69)58(77)66(15)48(36(6)7)53(72)62-43(32-40-25-20-18-21-26-40)54(73)64(13)45(33-41-27-22-19-23-28-41)56(75)68-30-24-29-44(68)51(70)63-46/h18-23,25-28,34-39,42-50,69,79H,17,24,29-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)
InChI Key AUIRGWHYLWLLAZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H92N8O12
Molecular Weight 1117.40 g/mol
Exact Mass 1116.68347040 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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SCHEMBL31386644

2D Structure

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2D Structure of 3,6-Dibenzyl-24-butan-2-yl-12-(3-hydroxybutan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7460 74.60%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4523 45.23%
OATP2B1 inhibitior - 0.5774 57.74%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8754 87.54%
P-glycoprotein inhibitior + 0.7531 75.31%
P-glycoprotein substrate + 0.8464 84.64%
CYP3A4 substrate + 0.7070 70.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8090 80.90%
CYP3A4 inhibition + 0.5159 51.59%
CYP2C9 inhibition - 0.6869 68.69%
CYP2C19 inhibition - 0.7383 73.83%
CYP2D6 inhibition - 0.8677 86.77%
CYP1A2 inhibition - 0.9399 93.99%
CYP2C8 inhibition + 0.6813 68.13%
CYP inhibitory promiscuity - 0.9254 92.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6312 63.12%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.7844 78.44%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3919 39.19%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8501 85.01%
Acute Oral Toxicity (c) III 0.6738 67.38%
Estrogen receptor binding + 0.7739 77.39%
Androgen receptor binding + 0.7458 74.58%
Thyroid receptor binding + 0.6389 63.89%
Glucocorticoid receptor binding + 0.7177 71.77%
Aromatase binding + 0.5675 56.75%
PPAR gamma + 0.7986 79.86%
Honey bee toxicity - 0.7303 73.03%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9803 98.03%

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 99.91% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.36% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.73% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.55% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.80% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.10% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.04% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.56% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.17% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.74% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.74% 97.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.19% 90.93%
CHEMBL1902 P62942 FK506-binding protein 1A 90.07% 97.05%
CHEMBL3524 P56524 Histone deacetylase 4 87.91% 92.97%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.66% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.86% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.59% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.96% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.84% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.77% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 83.79% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.69% 93.56%
CHEMBL4616 Q92847 Ghrelin receptor 83.22% 92.00%

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 192660
LOTUS LTS0178056
wikiData Q105100157