Brassicicene V
| Internal ID | bd90cd3d-ec59-4014-a2ce-b7f05fec28cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Fusicoccane diterpenoids |
| IUPAC Name | (3R,4R,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol |
| SMILES (Canonical) | CC1C2CCC(C2=CC3(C(CC(=C3CC1O)C(C)C)O)C)(COC)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC[C@@](C2=C[C@]3([C@@H](CC(=C3C[C@@H]1O)C(C)C)O)C)(COC)O |
| InChI | InChI=1S/C21H34O4/c1-12(2)15-8-19(23)20(4)10-17-14(6-7-21(17,24)11-25-5)13(3)18(22)9-16(15)20/h10,12-14,18-19,22-24H,6-9,11H2,1-5H3/t13-,14+,18+,19-,20-,21+/m1/s1 |
| InChI Key | LJCHDOYLNWEGEZ-RHCSBPBQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (3R,4R,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol |
| (3R,4R,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo(9.3.0.03,7)tetradeca-1,6-diene-4,9,14-triol |
| RefChem:121307 |
| Brabetaicicene V |
| CHEBI:215709 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.6810 | 68.10% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7164 | 71.64% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6833 | 68.33% |
| BSEP inhibitior | - | 0.7267 | 72.67% |
| P-glycoprotein inhibitior | - | 0.8895 | 88.95% |
| P-glycoprotein substrate | - | 0.5818 | 58.18% |
| CYP3A4 substrate | + | 0.6471 | 64.71% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7447 | 74.47% |
| CYP3A4 inhibition | - | 0.7455 | 74.55% |
| CYP2C9 inhibition | - | 0.7288 | 72.88% |
| CYP2C19 inhibition | - | 0.8454 | 84.54% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.8165 | 81.65% |
| CYP2C8 inhibition | - | 0.6325 | 63.25% |
| CYP inhibitory promiscuity | - | 0.9252 | 92.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6909 | 69.09% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8561 | 85.61% |
| Skin irritation | - | 0.6009 | 60.09% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | - | 0.7324 | 73.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4934 | 49.34% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5382 | 53.82% |
| skin sensitisation | - | 0.7655 | 76.55% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7892 | 78.92% |
| Acute Oral Toxicity (c) | III | 0.5251 | 52.51% |
| Estrogen receptor binding | - | 0.4884 | 48.84% |
| Androgen receptor binding | + | 0.5614 | 56.14% |
| Thyroid receptor binding | + | 0.7923 | 79.23% |
| Glucocorticoid receptor binding | + | 0.7821 | 78.21% |
| Aromatase binding | - | 0.4897 | 48.97% |
| PPAR gamma | - | 0.6347 | 63.47% |
| Honey bee toxicity | - | 0.8271 | 82.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5851 | 58.51% |
| Fish aquatic toxicity | + | 0.8950 | 89.50% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.77% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.06% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.45% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.00% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.76% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.83% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.32% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.31% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.85% | 97.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.77% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 86.33% |
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.
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| There are no matching plants. |
| PubChem | 146684044 |
| LOTUS | LTS0079169 |
| wikiData | Q105152489 |