Brevione B
| Internal ID | 73e8a5af-5f04-4b5d-a37c-761a7be92fbf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2R,4'aS,4'bS,8'aS,10'aS)-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h8,19-20H,9-14H2,1-7H3/t19-,20+,25-,26+,27-/m1/s1 |
| InChI Key | BYXZSSYEJYOJRF-PCWYVQTFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H36O4 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| RefChem:121372 |
| (2R,4'aS,4'bS,8'aS,10'aS)-1',1',4'a,6,7,7',8'a-heptamethylspiro(3H-furo(3,2-c)pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene)-2',4-dione |
| CHEBI:198729 |
| (2R,4'aS,4'bS,8'aS,10'aS)-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-uro[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.5843 | 58.43% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8408 | 84.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8785 | 87.85% |
| OATP1B3 inhibitior | + | 0.8822 | 88.22% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9828 | 98.28% |
| P-glycoprotein inhibitior | + | 0.7217 | 72.17% |
| P-glycoprotein substrate | - | 0.7404 | 74.04% |
| CYP3A4 substrate | + | 0.6568 | 65.68% |
| CYP2C9 substrate | - | 0.5968 | 59.68% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | + | 0.5298 | 52.98% |
| CYP2C9 inhibition | - | 0.6939 | 69.39% |
| CYP2C19 inhibition | - | 0.6087 | 60.87% |
| CYP2D6 inhibition | - | 0.8901 | 89.01% |
| CYP1A2 inhibition | + | 0.5710 | 57.10% |
| CYP2C8 inhibition | + | 0.5863 | 58.63% |
| CYP inhibitory promiscuity | - | 0.7550 | 75.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5517 | 55.17% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8704 | 87.04% |
| Skin irritation | - | 0.6347 | 63.47% |
| Skin corrosion | - | 0.8897 | 88.97% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7865 | 78.65% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7376 | 73.76% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5380 | 53.80% |
| Acute Oral Toxicity (c) | III | 0.3775 | 37.75% |
| Estrogen receptor binding | + | 0.8450 | 84.50% |
| Androgen receptor binding | + | 0.7160 | 71.60% |
| Thyroid receptor binding | + | 0.7338 | 73.38% |
| Glucocorticoid receptor binding | + | 0.8878 | 88.78% |
| Aromatase binding | + | 0.8496 | 84.96% |
| PPAR gamma | + | 0.8038 | 80.38% |
| Honey bee toxicity | - | 0.8294 | 82.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 91.77% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.06% | 85.30% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 91.01% | 88.84% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.76% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.98% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.48% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.01% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.72% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.54% | 95.56% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.21% | 98.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.67% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.61% | 93.99% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.61% | 92.98% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.98% | 93.04% |
| CHEMBL2169736 | O95551 | Tyrosyl-DNA phosphodiesterase 2 | 80.78% | 98.46% |
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 | 101334419 |
| LOTUS | LTS0151042 |
| wikiData | Q75062942 |