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Roseotoxin A

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 875c8aa5-366e-48de-9d95-46561debc497
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 16-butan-2-yl-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical) CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCC(C2C(=O)N1)C)CC(C)C)C)C)C(C)C)C
SMILES (Isomeric) CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCC(C2C(=O)N1)C)CC(C)C)C)C)C(C)C)C
InChI InChI=1S/C31H53N5O7/c1-11-19(6)24-30(41)35(10)25(18(4)5)31(42)34(9)21(8)27(38)32-14-12-23(37)43-22(16-17(2)3)29(40)36-15-13-20(7)26(36)28(39)33-24/h17-22,24-26H,11-16H2,1-10H3,(H,32,38)(H,33,39)
InChI Key IXHIUUIJSWNPTJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H53N5O7
Molecular Weight 607.80 g/mol
Exact Mass 607.39449905 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Roseotoxin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6801 68.01%
Caco-2 - 0.7788 77.88%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.7601 76.01%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.8396 83.96%
OATP1B3 inhibitior + 0.9123 91.23%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4812 48.12%
P-glycoprotein inhibitior + 0.6911 69.11%
P-glycoprotein substrate + 0.7864 78.64%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate + 0.6031 60.31%
CYP2D6 substrate - 0.8429 84.29%
CYP3A4 inhibition - 0.9438 94.38%
CYP2C9 inhibition - 0.8399 83.99%
CYP2C19 inhibition - 0.8197 81.97%
CYP2D6 inhibition - 0.9309 93.09%
CYP1A2 inhibition - 0.9268 92.68%
CYP2C8 inhibition - 0.6422 64.22%
CYP inhibitory promiscuity - 0.9756 97.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5891 58.91%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9240 92.40%
Skin irritation - 0.7952 79.52%
Skin corrosion - 0.9112 91.12%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6148 61.48%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8843 88.43%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6894 68.94%
Acute Oral Toxicity (c) III 0.6321 63.21%
Estrogen receptor binding + 0.7120 71.20%
Androgen receptor binding + 0.6188 61.88%
Thyroid receptor binding + 0.5654 56.54%
Glucocorticoid receptor binding + 0.6464 64.64%
Aromatase binding + 0.6329 63.29%
PPAR gamma + 0.6393 63.93%
Honey bee toxicity - 0.7716 77.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.6446 64.46%

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 98.63% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.95% 97.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.17% 94.66%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.75% 96.31%
CHEMBL3837 P07711 Cathepsin L 95.63% 96.61%
CHEMBL4072 P07858 Cathepsin B 95.32% 93.67%
CHEMBL255 P29275 Adenosine A2b receptor 94.83% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.13% 90.08%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 93.03% 97.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 91.40% 92.12%
CHEMBL4616 Q92847 Ghrelin receptor 90.39% 92.00%
CHEMBL228 P31645 Serotonin transporter 89.92% 95.51%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.41% 94.50%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.39% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.15% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.87% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 88.63% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 88.26% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.99% 90.71%
CHEMBL1949 P62937 Cyclophilin A 87.49% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.94% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.12% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.00% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.82% 96.47%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.86% 95.34%
CHEMBL299 P17252 Protein kinase C alpha 83.27% 98.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.99% 88.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.30% 96.38%
CHEMBL3691 Q13822 Autotaxin 81.28% 96.39%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.69% 89.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.69% 98.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.67% 93.65%
CHEMBL4581 P52732 Kinesin-like protein 1 80.06% 93.18%

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 51340752
LOTUS LTS0153965
wikiData Q104169229