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cyclo[D-Ala-Val-D-Asn-Tyr-ObAla(3-isooctyl)-D-Phe-aHyp]

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 e38afad8-74b8-4e0c-81b8-c1ba66a46891
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(3R,10S,13R,16S,19R,22S,24S)-3-benzyl-24-hydroxy-10-[(4-hydroxyphenyl)methyl]-19-methyl-7-(6-methylheptyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H65N7O11/c1-26(2)12-8-6-11-15-33-23-39(57)49-35(20-29-13-9-7-10-14-29)45(62)53-25-32(55)22-37(53)43(60)48-28(5)41(58)52-40(27(3)4)44(61)50-34(24-38(47)56)42(59)51-36(46(63)64-33)21-30-16-18-31(54)19-17-30/h7,9-10,13-14,16-19,26-28,32-37,40,54-55H,6,8,11-12,15,20-25H2,1-5H3,(H2,47,56)(H,48,60)(H,49,57)(H,50,61)(H,51,59)(H,52,58)/t28-,32+,33?,34-,35-,36+,37+,40+/m1/s1
InChI Key YFGTYMAKKKYXPR-OGXHJDJQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H65N7O11
Molecular Weight 892.00 g/mol
Exact Mass 891.47420591 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[D-Ala-Val-D-Asn-Tyr-ObAla(3-isooctyl)-D-Phe-aHyp]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5533 55.33%
Caco-2 - 0.8732 87.32%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4170 41.70%
OATP2B1 inhibitior - 0.5683 56.83%
OATP1B1 inhibitior + 0.8339 83.39%
OATP1B3 inhibitior + 0.9217 92.17%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9701 97.01%
P-glycoprotein inhibitior + 0.7593 75.93%
P-glycoprotein substrate + 0.8949 89.49%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 0.5936 59.36%
CYP2D6 substrate - 0.7920 79.20%
CYP3A4 inhibition - 0.7832 78.32%
CYP2C9 inhibition - 0.9014 90.14%
CYP2C19 inhibition - 0.8680 86.80%
CYP2D6 inhibition - 0.9058 90.58%
CYP1A2 inhibition - 0.9476 94.76%
CYP2C8 inhibition + 0.7612 76.12%
CYP inhibitory promiscuity - 0.9359 93.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6077 60.77%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.7955 79.55%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6831 68.31%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5170 51.70%
skin sensitisation - 0.8870 88.70%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6231 62.31%
Acute Oral Toxicity (c) III 0.5655 56.55%
Estrogen receptor binding + 0.8232 82.32%
Androgen receptor binding + 0.7458 74.58%
Thyroid receptor binding + 0.5417 54.17%
Glucocorticoid receptor binding + 0.5856 58.56%
Aromatase binding + 0.5893 58.93%
PPAR gamma + 0.7720 77.20%
Honey bee toxicity - 0.7472 74.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9695 96.95%

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 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.29% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.26% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.17% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.04% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.94% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.75% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.99% 93.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.97% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.68% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.55% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.61% 99.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.97% 90.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.66% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.15% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.95% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.93% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.30% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.95% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 86.76% 97.79%
CHEMBL3891 P07384 Calpain 1 85.89% 93.04%
CHEMBL1949 P62937 Cyclophilin A 85.66% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.35% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.72% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 83.69% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.62% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.20% 85.31%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.66% 97.29%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 82.01% 95.48%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.13% 100.00%

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 101036295
LOTUS LTS0210592
wikiData Q104401400