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Stephensiolide J

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 e9461ebf-5281-497e-b8e1-2e47e9b0c438
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (Z)-N-[(6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]tetradec-5-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H61N5O9/c1-7-9-10-11-12-13-14-15-16-17-18-19-27(43)38-30-24(6)49-35(48)29(23(5)8-2)40-33(46)28(22(3)4)39-32(45)26(21-42)36-31(44)25(20-41)37-34(30)47/h15-16,22-26,28-30,41-42H,7-14,17-21H2,1-6H3,(H,36,44)(H,37,47)(H,38,43)(H,39,45)(H,40,46)/b16-15-/t23-,24+,25+,26-,28+,29?,30-/m0/s1
InChI Key NLYCAVUNBXMSPY-GZIOMFDYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H61N5O9
Molecular Weight 695.90 g/mol
Exact Mass 695.44692854 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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(Z)-N-[(6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]tetradec-5-enamide
(5Z)-N-((6R,9S,12R,15S,16R)-3-((2S)-Butan-2-yl)-5,8,11,14-tetrahydroxy-9,12-bis(hydroxymethyl)-16-methyl-2-oxo-6-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl)tetradec-5-enimidate
(5Z)-N-[(6R,9S,12R,15S,16R)-3-[(2S)-Butan-2-yl]-5,8,11,14-tetrahydroxy-9,12-bis(hydroxymethyl)-16-methyl-2-oxo-6-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]tetradec-5-enimidate
(Z)-N-((6R,9S,12R,15S,16R)-3-((2S)-butan-2-yl)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl)tetradec-5-enamide
RefChem:185579
CHEBI:219960

2D Structure

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2D Structure of Stephensiolide J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6035 60.35%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6156 61.56%
OATP2B1 inhibitior - 0.5722 57.22%
OATP1B1 inhibitior + 0.7183 71.83%
OATP1B3 inhibitior + 0.8861 88.61%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9266 92.66%
P-glycoprotein inhibitior + 0.7070 70.70%
P-glycoprotein substrate + 0.7334 73.34%
CYP3A4 substrate + 0.6143 61.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition - 0.5124 51.24%
CYP2C9 inhibition - 0.9308 93.08%
CYP2C19 inhibition - 0.9284 92.84%
CYP2D6 inhibition - 0.9244 92.44%
CYP1A2 inhibition - 0.9369 93.69%
CYP2C8 inhibition - 0.6069 60.69%
CYP inhibitory promiscuity - 0.9842 98.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6089 60.89%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7713 77.13%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5734 57.34%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5272 52.72%
skin sensitisation - 0.8719 87.19%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4654 46.54%
Acute Oral Toxicity (c) III 0.6892 68.92%
Estrogen receptor binding + 0.8013 80.13%
Androgen receptor binding - 0.4926 49.26%
Thyroid receptor binding - 0.5088 50.88%
Glucocorticoid receptor binding + 0.6641 66.41%
Aromatase binding + 0.6425 64.25%
PPAR gamma + 0.6987 69.87%
Honey bee toxicity - 0.8844 88.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7557 75.57%
Fish aquatic toxicity + 0.7480 74.80%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.31% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.99% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 94.87% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.53% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.98% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.65% 90.08%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.04% 92.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.75% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.48% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.33% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 88.17% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.00% 96.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.71% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.68% 92.88%
CHEMBL1949 P62937 Cyclophilin A 86.84% 98.57%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.10% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.35% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 84.47% 94.73%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.38% 94.66%
CHEMBL1781 P11387 DNA topoisomerase I 84.22% 97.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.32% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.16% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.01% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 82.97% 98.59%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.17% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.07% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.88% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.87% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 81.81% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.11% 95.56%
CHEMBL4072 P07858 Cathepsin B 80.83% 93.67%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.82% 98.75%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.41% 96.00%

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 139591566
LOTUS LTS0019816
wikiData Q105181624