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(3S,6S,12S,15S,21E,24S,25S,26S)-12-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-26-[(E)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

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 0bfb4a93-a7ca-448a-8313-e43e3b0bd278
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,12S,15S,21E,24S,25S,26S)-12-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-26-[(E)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H75N5O10/c1-17-20-28(10)37-30(12)32(50)22-21-29(11)43(56)59-38(27(9)19-3)39(52)46-35(25(6)7)41(54)49(16)36(26(8)18-2)42(55)47(14)23-33(51)45-34(24(4)5)40(53)48(15)31(13)44(57)58-37/h20-21,24-27,30-32,34-38,50H,17-19,22-23H2,1-16H3,(H,45,51)(H,46,52)/b28-20+,29-21+/t26-,27+,30+,31+,32+,34+,35+,36+,37-,38?/m1/s1
InChI Key LRWWIPZJXHBJSP-IAFAWLDLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H75N5O10
Molecular Weight 834.10 g/mol
Exact Mass 833.55139361 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6S,12S,15S,21E,24S,25S,26S)-12-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-26-[(E)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6633 66.33%
Caco-2 - 0.8463 84.63%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4507 45.07%
OATP2B1 inhibitior - 0.5691 56.91%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.8725 87.25%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6364 63.64%
P-glycoprotein inhibitior + 0.7632 76.32%
P-glycoprotein substrate + 0.7663 76.63%
CYP3A4 substrate + 0.6779 67.79%
CYP2C9 substrate - 0.5873 58.73%
CYP2D6 substrate - 0.8942 89.42%
CYP3A4 inhibition - 0.9021 90.21%
CYP2C9 inhibition - 0.8962 89.62%
CYP2C19 inhibition - 0.8548 85.48%
CYP2D6 inhibition - 0.9249 92.49%
CYP1A2 inhibition - 0.8619 86.19%
CYP2C8 inhibition + 0.4643 46.43%
CYP inhibitory promiscuity - 0.9948 99.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5090 50.90%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.7501 75.01%
Skin corrosion - 0.9105 91.05%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6943 69.43%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8615 86.15%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7835 78.35%
Acute Oral Toxicity (c) III 0.6551 65.51%
Estrogen receptor binding + 0.7855 78.55%
Androgen receptor binding + 0.6905 69.05%
Thyroid receptor binding + 0.5377 53.77%
Glucocorticoid receptor binding + 0.7433 74.33%
Aromatase binding + 0.6583 65.83%
PPAR gamma + 0.7374 73.74%
Honey bee toxicity - 0.7827 78.27%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.5783 57.83%

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 97.94% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.66% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 96.63% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.13% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.23% 90.08%
CHEMBL1949 P62937 Cyclophilin A 93.19% 98.57%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.77% 88.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.78% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.24% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.95% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 88.04% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.41% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.78% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 85.39% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.49% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.48% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.35% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.17% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL4208 P20618 Proteasome component C5 82.00% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%

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 15939634
LOTUS LTS0229566
wikiData Q105156367