Bipolarolide G
| Internal ID | 6b59a969-82b0-4f39-b466-681d0738f0e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3R,3'S,5'R,6S,7R,13S,15R)-15-hydroxy-12-(2-hydroxyethyl)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadec-10(16)-ene-6,2'-oxolane]-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41NO4/c1-16(2)12-18-13-17(3)27(32-18)9-8-25(4)14-20-23-19(6-7-22(25)27)24(30)28(10-11-29)21(23)15-26(20,5)31/h12,17-18,20-22,29,31H,6-11,13-15H2,1-5H3/t17-,18-,20-,21-,22+,25+,26+,27-/m0/s1 |
| InChI Key | SZYPGFSMEGVGPW-RSLUFOKHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H41NO4 |
| Molecular Weight | 443.60 g/mol |
| Exact Mass | 443.30355879 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (1S,3R,3'S,5'R,6S,7R,13S,15R)-15-hydroxy-12-(2-hydroxyethyl)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadec-10(16)-ene-6,2'-oxolane]-11-one |
| (1S,3R,3'S,5'R,6S,7R,13S,15R)-15-hydroxy-12-(2-hydroxyethyl)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro(12-azatetracyclo(8.5.1.03,7.013,16)hexadec-10(16)-ene-6,2'-oxolane)-11-one |
| RefChem:119965 |
| CHEBI:226458 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9783 | 97.83% |
| Caco-2 | - | 0.5324 | 53.24% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5845 | 58.45% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8353 | 83.53% |
| BSEP inhibitior | + | 0.5815 | 58.15% |
| P-glycoprotein inhibitior | - | 0.5258 | 52.58% |
| P-glycoprotein substrate | + | 0.5398 | 53.98% |
| CYP3A4 substrate | + | 0.6931 | 69.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.7251 | 72.51% |
| CYP2C9 inhibition | - | 0.9013 | 90.13% |
| CYP2C19 inhibition | - | 0.8633 | 86.33% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.9165 | 91.65% |
| CYP2C8 inhibition | - | 0.6643 | 66.43% |
| CYP inhibitory promiscuity | - | 0.9290 | 92.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Danger | 0.4608 | 46.08% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9450 | 94.50% |
| Skin irritation | - | 0.7513 | 75.13% |
| Skin corrosion | - | 0.8766 | 87.66% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6112 | 61.12% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5976 | 59.76% |
| skin sensitisation | - | 0.8270 | 82.70% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6218 | 62.18% |
| Acute Oral Toxicity (c) | III | 0.5835 | 58.35% |
| Estrogen receptor binding | + | 0.8821 | 88.21% |
| Androgen receptor binding | + | 0.6516 | 65.16% |
| Thyroid receptor binding | + | 0.7010 | 70.10% |
| Glucocorticoid receptor binding | + | 0.7976 | 79.76% |
| Aromatase binding | + | 0.6202 | 62.02% |
| PPAR gamma | + | 0.6063 | 60.63% |
| Honey bee toxicity | - | 0.7408 | 74.08% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6465 | 64.65% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.73% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.26% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.61% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.42% | 97.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.27% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.95% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.95% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.81% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.38% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.93% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.02% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.14% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.09% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.38% | 92.62% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.31% | 94.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.20% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682161 |
| LOTUS | LTS0209463 |
| wikiData | Q105264499 |