Bipolaricin C
| Internal ID | 5de04bb1-eb7f-46a3-a36e-2e5c5c721e15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1'R,2S,3S,3'S,5R,7'R,8'E,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde |
| SMILES (Canonical) | CC1CC(OC12CCC3(C2CC=C(C4C(C3)C(=CC4=O)C)C=O)C)C=C(C)CO |
| SMILES (Isomeric) | C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\[C@H]4[C@H](C3)C(=CC4=O)C)/C=O)C)/C=C(\C)/CO |
| InChI | InChI=1S/C25H34O4/c1-15(13-26)9-19-11-17(3)25(29-19)8-7-24(4)12-20-16(2)10-21(28)23(20)18(14-27)5-6-22(24)25/h5,9-10,14,17,19-20,22-23,26H,6-8,11-13H2,1-4H3/b15-9+,18-5-/t17-,19-,20+,22+,23-,24+,25-/m0/s1 |
| InChI Key | IXOCIELJWNTVCH-GGMZOALJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H34O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (1'R,2S,3S,3'S,5R,7'R,8'E,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde |
| (1'R,2S,3S,3'S,5R,7'R,8'E,11'R)-5-((E)-3-hydroxy-2-methylprop-1-enyl)-1',3,4'-trimethyl-6'-oxospiro(oxolane-2,12'-tricyclo(9.3.0.03,7)tetradeca-4,8-diene)-8'-carbaldehyde |
| RefChem:119940 |
| CHEMBL4454927 |
| CHEBI:225619 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.5246 | 52.46% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6619 | 66.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8516 | 85.16% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5729 | 57.29% |
| BSEP inhibitior | + | 0.8067 | 80.67% |
| P-glycoprotein inhibitior | + | 0.6096 | 60.96% |
| P-glycoprotein substrate | + | 0.5335 | 53.35% |
| CYP3A4 substrate | + | 0.6807 | 68.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.5785 | 57.85% |
| CYP2C9 inhibition | - | 0.8639 | 86.39% |
| CYP2C19 inhibition | - | 0.9230 | 92.30% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | - | 0.7086 | 70.86% |
| CYP2C8 inhibition | + | 0.5735 | 57.35% |
| CYP inhibitory promiscuity | - | 0.9409 | 94.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6204 | 62.04% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.9817 | 98.17% |
| Skin irritation | - | 0.5622 | 56.22% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.7324 | 73.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7313 | 73.13% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5084 | 50.84% |
| skin sensitisation | - | 0.7881 | 78.81% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6644 | 66.44% |
| Acute Oral Toxicity (c) | III | 0.7412 | 74.12% |
| Estrogen receptor binding | + | 0.9051 | 90.51% |
| Androgen receptor binding | + | 0.6147 | 61.47% |
| Thyroid receptor binding | + | 0.6874 | 68.74% |
| Glucocorticoid receptor binding | + | 0.8983 | 89.83% |
| Aromatase binding | + | 0.7253 | 72.53% |
| PPAR gamma | + | 0.5279 | 52.79% |
| Honey bee toxicity | - | 0.7579 | 75.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8867 | 88.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.54% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.55% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.09% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.00% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.94% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.23% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.86% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.50% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.16% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.09% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721270 |
| LOTUS | LTS0160101 |
| wikiData | Q105122320 |