6-O-p-bromobenzoyl sphaeropsidin A
| Internal ID | 73c98b6a-85b1-42a3-8fb3-7736c19c6e8e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1R,2R,5R,9S,10S)-5-ethenyl-2-hydroxy-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-en-9-yl] 4-bromobenzoate |
| SMILES (Canonical) | CC1(CCCC23C1C(C(=O)C4=CC(CCC42O)(C)C=C)(OC3=O)OC(=O)C5=CC=C(C=C5)Br)C |
| SMILES (Isomeric) | C[C@@]1(CC[C@]2(C(=C1)C(=O)[C@@]3([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC(=O)C5=CC=C(C=C5)Br)O)C=C |
| InChI | InChI=1S/C27H29BrO6/c1-5-24(4)13-14-26(32)18(15-24)19(29)27(33-20(30)16-7-9-17(28)10-8-16)21-23(2,3)11-6-12-25(21,26)22(31)34-27/h5,7-10,15,21,32H,1,6,11-14H2,2-4H3/t21-,24-,25-,26+,27+/m0/s1 |
| InChI Key | XMCULAIMSXQDHI-GXFGXRNXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H29BrO6 |
| Molecular Weight | 529.40 g/mol |
| Exact Mass | 528.11475 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.6411 | 64.11% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6943 | 69.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8696 | 86.96% |
| OATP1B3 inhibitior | - | 0.3099 | 30.99% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | + | 0.9129 | 91.29% |
| P-glycoprotein inhibitior | + | 0.6893 | 68.93% |
| P-glycoprotein substrate | - | 0.7228 | 72.28% |
| CYP3A4 substrate | + | 0.6722 | 67.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | + | 0.5316 | 53.16% |
| CYP2C9 inhibition | + | 0.5165 | 51.65% |
| CYP2C19 inhibition | - | 0.5918 | 59.18% |
| CYP2D6 inhibition | - | 0.8677 | 86.77% |
| CYP1A2 inhibition | - | 0.5212 | 52.12% |
| CYP2C8 inhibition | + | 0.7231 | 72.31% |
| CYP inhibitory promiscuity | - | 0.8360 | 83.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9021 | 90.21% |
| Carcinogenicity (trinary) | Non-required | 0.4323 | 43.23% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.5722 | 57.22% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4627 | 46.27% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6791 | 67.91% |
| skin sensitisation | - | 0.8207 | 82.07% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6401 | 64.01% |
| Acute Oral Toxicity (c) | III | 0.5031 | 50.31% |
| Estrogen receptor binding | + | 0.6096 | 60.96% |
| Androgen receptor binding | + | 0.7761 | 77.61% |
| Thyroid receptor binding | + | 0.5977 | 59.77% |
| Glucocorticoid receptor binding | + | 0.6643 | 66.43% |
| Aromatase binding | + | 0.7815 | 78.15% |
| PPAR gamma | + | 0.6444 | 64.44% |
| Honey bee toxicity | - | 0.7921 | 79.21% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.55% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.32% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.28% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.65% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.51% | 91.07% |
| CHEMBL240 | Q12809 | HERG | 86.31% | 89.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.22% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.96% | 100.00% |
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 | 132547988 |
| LOTUS | LTS0248658 |
| wikiData | Q105330648 |