Brevione H
| Internal ID | fdca34a5-e2c4-4c3c-93b0-a2cd325b6aee |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (1R,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O7/c1-11-8-15(28)10-18-25(5)16(11)6-7-26-21(25)17(32-18)9-12(2)27(26)22(33-24(26)30)19-20(34-27)13(3)14(4)31-23(19)29/h8-9,16-18,21-22,24,30H,6-7,10H2,1-5H3/t16-,17+,18-,21+,22-,24-,25+,26+,27+/m0/s1 |
| InChI Key | JPXZJDMFVHWBKF-JPHWDXFPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H30O7 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL562991 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.5799 | 57.99% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7926 | 79.26% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8209 | 82.09% |
| OATP1B3 inhibitior | - | 0.3578 | 35.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.8831 | 88.31% |
| P-glycoprotein inhibitior | + | 0.6925 | 69.25% |
| P-glycoprotein substrate | + | 0.5778 | 57.78% |
| CYP3A4 substrate | + | 0.6892 | 68.92% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.9198 | 91.98% |
| CYP2C9 inhibition | - | 0.7023 | 70.23% |
| CYP2C19 inhibition | - | 0.6231 | 62.31% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | + | 0.5699 | 56.99% |
| CYP2C8 inhibition | + | 0.5165 | 51.65% |
| CYP inhibitory promiscuity | - | 0.8861 | 88.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4755 | 47.55% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9252 | 92.52% |
| Skin irritation | - | 0.6042 | 60.42% |
| Skin corrosion | - | 0.8752 | 87.52% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7004 | 70.04% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5443 | 54.43% |
| skin sensitisation | - | 0.7848 | 78.48% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6776 | 67.76% |
| Acute Oral Toxicity (c) | I | 0.3557 | 35.57% |
| Estrogen receptor binding | + | 0.8297 | 82.97% |
| Androgen receptor binding | + | 0.7664 | 76.64% |
| Thyroid receptor binding | + | 0.6050 | 60.50% |
| Glucocorticoid receptor binding | + | 0.8964 | 89.64% |
| Aromatase binding | + | 0.7479 | 74.79% |
| PPAR gamma | + | 0.7692 | 76.92% |
| Honey bee toxicity | - | 0.7967 | 79.67% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 98.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.40% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.95% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.57% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.75% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.40% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.53% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.84% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.54% | 93.04% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.29% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.87% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.82% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.65% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.52% | 92.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.06% | 90.00% |
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 | 44139746 |
| LOTUS | LTS0246632 |
| wikiData | Q77508884 |