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Stevastelin D3

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 239d4ce8-9e11-4bef-928f-6934acc792f1
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 1-[13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-6-yl]ethyl hydrogen sulfate
SMILES (Canonical) CCCCCCCCCCCCCC(C(C)C1C(C(=O)NC(C(=O)NC(C(=O)NC(=C)C(=O)O1)C(C)OS(=O)(=O)O)C(C)C)C)O
SMILES (Isomeric) CCCCCCCCCCCCCC(C(C)C1C(C(=O)NC(C(=O)NC(C(=O)NC(=C)C(=O)O1)C(C)OS(=O)(=O)O)C(C)C)C)O
InChI InChI=1S/C32H57N3O10S/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(36)21(4)28-22(5)29(37)34-26(20(2)3)30(38)35-27(24(7)45-46(41,42)43)31(39)33-23(6)32(40)44-28/h20-22,24-28,36H,6,8-19H2,1-5,7H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42,43)
InChI Key ZILRHQOCEUWYFR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H57N3O10S
Molecular Weight 675.90 g/mol
Exact Mass 675.37646620 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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RefChem:185722
1-(13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-6-yl)ethyl hydrogen sulfate
CHEBI:220612
1-[13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-6-yl]ethyl hydrogen sulate

2D Structure

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2D Structure of Stevastelin D3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7016 70.16%
Caco-2 - 0.8480 84.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4455 44.55%
OATP2B1 inhibitior - 0.5666 56.66%
OATP1B1 inhibitior + 0.8672 86.72%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7380 73.80%
P-glycoprotein inhibitior + 0.7132 71.32%
P-glycoprotein substrate + 0.6661 66.61%
CYP3A4 substrate + 0.6418 64.18%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.6847 68.47%
CYP2C9 inhibition - 0.7335 73.35%
CYP2C19 inhibition - 0.6861 68.61%
CYP2D6 inhibition - 0.8691 86.91%
CYP1A2 inhibition - 0.7252 72.52%
CYP2C8 inhibition - 0.5869 58.69%
CYP inhibitory promiscuity - 0.9127 91.27%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.5850 58.50%
Eye corrosion - 0.9737 97.37%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9055 90.55%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5666 56.66%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5039 50.39%
skin sensitisation - 0.8174 81.74%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7242 72.42%
Acute Oral Toxicity (c) III 0.5727 57.27%
Estrogen receptor binding + 0.7677 76.77%
Androgen receptor binding + 0.6537 65.37%
Thyroid receptor binding - 0.5385 53.85%
Glucocorticoid receptor binding + 0.7028 70.28%
Aromatase binding + 0.6044 60.44%
PPAR gamma + 0.6647 66.47%
Honey bee toxicity - 0.8303 83.03%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6060 60.60%
Fish aquatic toxicity + 0.9908 99.08%

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 98.50% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 96.72% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.03% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.99% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.95% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.83% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.27% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.04% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.11% 93.56%
CHEMBL255 P29275 Adenosine A2b receptor 90.62% 98.59%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.23% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.71% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.59% 94.66%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.49% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 87.12% 94.73%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.72% 91.81%
CHEMBL299 P17252 Protein kinase C alpha 86.55% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 85.82% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.76% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.38% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.76% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.01% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.90% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.14% 93.18%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.12% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.93% 96.90%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.44% 92.86%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.30% 98.75%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.07% 80.33%
CHEMBL1949 P62937 Cyclophilin A 80.55% 98.57%

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 85254229
LOTUS LTS0254689
wikiData Q105377340