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Stephensiolide I

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 7e7aa4be-bea9-4583-afcc-aaa6981a5514
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 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]dodecanamide
SMILES (Canonical) CCCCCCCCCCCC(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CO)C(C)C)C(C)CC)C
SMILES (Isomeric) CCCCCCCCCCCC(=O)N[C@H]1[C@H](OC(=O)C(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CO)CO)C(C)C)[C@@H](C)CC)C
InChI InChI=1S/C33H59N5O9/c1-7-9-10-11-12-13-14-15-16-17-25(41)36-28-22(6)47-33(46)27(21(5)8-2)38-31(44)26(20(3)4)37-30(43)24(19-40)34-29(42)23(18-39)35-32(28)45/h20-24,26-28,39-40H,7-19H2,1-6H3,(H,34,42)(H,35,45)(H,36,41)(H,37,43)(H,38,44)/t21-,22+,23+,24-,26+,27?,28-/m0/s1
InChI Key UODWWYDVWIDUQF-BMTJWYNSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H59N5O9
Molecular Weight 669.80 g/mol
Exact Mass 669.43127848 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 0.96
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Stephensiolide I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5058 50.58%
Caco-2 - 0.8540 85.40%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5577 55.77%
OATP2B1 inhibitior - 0.5704 57.04%
OATP1B1 inhibitior + 0.7971 79.71%
OATP1B3 inhibitior + 0.8899 88.99%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7197 71.97%
P-glycoprotein inhibitior + 0.6811 68.11%
P-glycoprotein substrate + 0.7698 76.98%
CYP3A4 substrate + 0.5774 57.74%
CYP2C9 substrate - 0.6033 60.33%
CYP2D6 substrate - 0.8633 86.33%
CYP3A4 inhibition - 0.6690 66.90%
CYP2C9 inhibition - 0.9408 94.08%
CYP2C19 inhibition - 0.9364 93.64%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.9435 94.35%
CYP2C8 inhibition - 0.7265 72.65%
CYP inhibitory promiscuity - 0.9871 98.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6344 63.44%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.7894 78.94%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6562 65.62%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5647 56.47%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6074 60.74%
Acute Oral Toxicity (c) III 0.6979 69.79%
Estrogen receptor binding + 0.7730 77.30%
Androgen receptor binding - 0.5306 53.06%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6459 64.59%
Aromatase binding + 0.6618 66.18%
PPAR gamma + 0.6458 64.58%
Honey bee toxicity - 0.9065 90.65%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7017 70.17%
Fish aquatic toxicity - 0.4210 42.10%

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 96.82% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.62% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.79% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 93.05% 89.63%
CHEMBL299 P17252 Protein kinase C alpha 92.41% 98.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.13% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.87% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.51% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 90.47% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.36% 90.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.75% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.14% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.05% 92.88%
CHEMBL255 P29275 Adenosine A2b receptor 86.86% 98.59%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.84% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.82% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.36% 92.08%
CHEMBL4072 P07858 Cathepsin B 83.88% 93.67%
CHEMBL1949 P62937 Cyclophilin A 83.86% 98.57%
CHEMBL5255 O00206 Toll-like receptor 4 83.60% 92.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.30% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.45% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.41% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.38% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 80.68% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.29% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139591565
LOTUS LTS0207705
wikiData Q105276281