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2-[9-Benzyl-20-methoxy-4,7,10,15,28,31,32,35-octamethyl-2,5,8,11,14,30,33,36-octaoxo-3,6,12-tri(propan-2-yl)-29-oxa-1,4,7,10,13,32,35-heptazabicyclo[35.3.0]tetraconta-15,17,23-trien-34-yl]acetamide

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 68eca3b8-0294-4d2b-9e6d-4f067d96b346
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[9-benzyl-20-methoxy-4,7,10,15,28,31,32,35-octamethyl-2,5,8,11,14,30,33,36-octaoxo-3,6,12-tri(propan-2-yl)-29-oxa-1,4,7,10,13,32,35-heptazabicyclo[35.3.0]tetraconta-15,17,23-trien-34-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H92N8O11/c1-37(2)49-56(73)64(12)46(35-43-29-21-19-22-30-43)55(72)65(13)50(38(3)4)57(74)66(14)51(39(5)6)58(75)67-34-26-33-45(67)53(70)63(11)47(36-48(60)68)54(71)62(10)42(9)59(76)78-41(8)28-20-17-16-18-23-31-44(77-15)32-25-24-27-40(7)52(69)61-49/h16,18-19,21-22,24-25,27,29-30,37-39,41-42,44-47,49-51H,17,20,23,26,28,31-36H2,1-15H3,(H2,60,68)(H,61,69)
InChI Key FMRXDTGACPODOS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C59H92N8O11
Molecular Weight 1089.40 g/mol
Exact Mass 1088.68855578 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 5.06
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[9-Benzyl-20-methoxy-4,7,10,15,28,31,32,35-octamethyl-2,5,8,11,14,30,33,36-octaoxo-3,6,12-tri(propan-2-yl)-29-oxa-1,4,7,10,13,32,35-heptazabicyclo[35.3.0]tetraconta-15,17,23-trien-34-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9326 93.26%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4353 43.53%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9655 96.55%
P-glycoprotein inhibitior + 0.7542 75.42%
P-glycoprotein substrate + 0.8577 85.77%
CYP3A4 substrate + 0.7292 72.92%
CYP2C9 substrate - 0.6347 63.47%
CYP2D6 substrate - 0.8818 88.18%
CYP3A4 inhibition - 0.7740 77.40%
CYP2C9 inhibition - 0.8145 81.45%
CYP2C19 inhibition - 0.7228 72.28%
CYP2D6 inhibition - 0.9097 90.97%
CYP1A2 inhibition - 0.7465 74.65%
CYP2C8 inhibition + 0.7562 75.62%
CYP inhibitory promiscuity - 0.9198 91.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5657 56.57%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.7775 77.75%
Skin corrosion - 0.9198 91.98%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6957 69.57%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5411 54.11%
skin sensitisation - 0.8672 86.72%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8931 89.31%
Acute Oral Toxicity (c) III 0.6344 63.44%
Estrogen receptor binding + 0.7985 79.85%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding + 0.6563 65.63%
Glucocorticoid receptor binding + 0.7574 75.74%
Aromatase binding + 0.6241 62.41%
PPAR gamma + 0.8207 82.07%
Honey bee toxicity - 0.7424 74.24%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9492 94.92%

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 99.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.60% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.63% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.47% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.00% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.21% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.93% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.59% 91.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.54% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.89% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.56% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.43% 93.03%
CHEMBL4208 P20618 Proteasome component C5 88.30% 90.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.34% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.09% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.93% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.90% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.89% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.45% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 82.99% 97.05%

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 72733280
LOTUS LTS0226010
wikiData Q104998008