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Bipolarolide E

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 6b5b8bd3-a3ad-4781-a3e1-5ac4de0b900e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,3'S,4S,5R,5'R,7R,10S,11R,14R)-4-hydroxy-16-(2-hydroxyethyl)-5'-(3-hydroxy-2-methylprop-1-enyl)-3',4,7-trimethylspiro[2-oxa-16-azatetracyclo[12.3.0.01,5.07,11]heptadecane-10,2'-oxolane]-15,17-dione
SMILES (Canonical) CC1CC(OC12CCC3(C2CCC4C(=O)N(C(=O)C45C(C3)C(CO5)(C)O)CCO)C)C=C(C)CO
SMILES (Isomeric) C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2CC[C@H]4C(=O)N(C(=O)[C@@]45[C@H](C3)[C@](CO5)(C)O)CCO)C)C=C(C)CO
InChI InChI=1S/C27H41NO7/c1-16(14-30)11-18-12-17(2)26(35-18)8-7-24(3)13-21-25(4,33)15-34-27(21)19(5-6-20(24)26)22(31)28(9-10-29)23(27)32/h11,17-21,29-30,33H,5-10,12-15H2,1-4H3/t17-,18-,19-,20+,21+,24+,25+,26-,27-/m0/s1
InChI Key NXLXVGIDBVMWFG-HNXIQDBZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41NO7
Molecular Weight 491.60 g/mol
Exact Mass 491.28830265 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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(1R,3'S,4S,5R,5'R,7R,10S,11R,14R)-4-hydroxy-16-(2-hydroxyethyl)-5'-(3-hydroxy-2-methylprop-1-enyl)-3',4,7-trimethylspiro[2-oxa-16-azatetracyclo[12.3.0.01,5.07,11]heptadecane-10,2'-oxolane]-15,17-dione
(1R,3'S,4S,5R,5'R,7R,10S,11R,14R)-4-hydroxy-16-(2-hydroxyethyl)-5'-(3-hydroxy-2-methylprop-1-enyl)-3',4,7-trimethylspiro(2-oxa-16-azatetracyclo(12.3.0.01,5.07,11)heptadecane-10,2'-oxolane)-15,17-dione
RefChem:119963
CHEBI:226446

2D Structure

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2D Structure of Bipolarolide E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9627 96.27%
Caco-2 - 0.6578 65.78%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5262 52.62%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.8659 86.59%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8143 81.43%
BSEP inhibitior + 0.8089 80.89%
P-glycoprotein inhibitior - 0.4827 48.27%
P-glycoprotein substrate + 0.5749 57.49%
CYP3A4 substrate + 0.6923 69.23%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8546 85.46%
CYP3A4 inhibition - 0.7988 79.88%
CYP2C9 inhibition - 0.9257 92.57%
CYP2C19 inhibition - 0.8919 89.19%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9162 91.62%
CYP2C8 inhibition - 0.5873 58.73%
CYP inhibitory promiscuity - 0.9687 96.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Danger 0.5710 57.10%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9593 95.93%
Skin irritation - 0.7412 74.12%
Skin corrosion - 0.9101 91.01%
Ames mutagenesis - 0.6924 69.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4710 47.10%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5192 51.92%
skin sensitisation - 0.8596 85.96%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5710 57.10%
Acute Oral Toxicity (c) III 0.5871 58.71%
Estrogen receptor binding + 0.8329 83.29%
Androgen receptor binding + 0.6602 66.02%
Thyroid receptor binding + 0.6329 63.29%
Glucocorticoid receptor binding + 0.7901 79.01%
Aromatase binding + 0.7202 72.02%
PPAR gamma + 0.6182 61.82%
Honey bee toxicity - 0.8009 80.09%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.4703 47.03%

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 97.56% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.48% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.97% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.72% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.44% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.29% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.29% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.83% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.03% 96.77%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.37% 94.78%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.98% 97.28%
CHEMBL1902 P62942 FK506-binding protein 1A 86.53% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.43% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.37% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 85.13% 94.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.93% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.47% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.35% 91.07%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.37% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.32% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.24% 91.49%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.82% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.21% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.90% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.86% 95.38%
CHEMBL234 P35462 Dopamine D3 receptor 80.72% 90.48%

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 146682159
LOTUS LTS0230881
wikiData Q105246060