(7S,8S,11S,13S,16S)-7-bromo-22-hydroxy-8,13-dimethyl-4-methylidene-16-prop-1-en-2-yl-12,17-dioxatetracyclo[17.3.1.03,8.011,13]tricosa-1(22),19(23),20-trien-18-one
| Internal ID | 5d459f10-589e-49b2-9cab-a7db93484da9 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (7S,8S,11S,13S,16S)-7-bromo-22-hydroxy-8,13-dimethyl-4-methylidene-16-prop-1-en-2-yl-12,17-dioxatetracyclo[17.3.1.03,8.011,13]tricosa-1(22),19(23),20-trien-18-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H35BrO4/c1-16(2)22-10-13-27(5)24(32-27)11-12-26(4)20(17(3)6-9-23(26)28)15-19-14-18(25(30)31-22)7-8-21(19)29/h7-8,14,20,22-24,29H,1,3,6,9-13,15H2,2,4-5H3/t20?,22-,23-,24-,26-,27-/m0/s1 |
| InChI Key | HNTZDLDNNWJOBB-HBWQTFANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H35BrO4 |
| Molecular Weight | 503.50 g/mol |
| Exact Mass | 502.17187 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (7S,8S,11S,13S,16S)-7-bromo-22-hydroxy-8,13-dimethyl-4-methylidene-16-prop-1-en-2-yl-12,17-dioxatetracyclo[17.3.1.03,8.011,13]tricosa-1(22),19(23),20-trien-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/852b9380-85dc-11ee-ad3f-7fcc0a102034.jpg "2D Structure of (7S,8S,11S,13S,16S)-7-bromo-22-hydroxy-8,13-dimethyl-4-methylidene-16-prop-1-en-2-yl-12,17-dioxatetracyclo[17.3.1.03,8.011,13]tricosa-1(22),19(23),20-trien-18-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.6978 | 69.78% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7127 | 71.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8862 | 88.62% |
| OATP1B3 inhibitior | + | 0.8773 | 87.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8735 | 87.35% |
| P-glycoprotein inhibitior | + | 0.5756 | 57.56% |
| P-glycoprotein substrate | - | 0.6088 | 60.88% |
| CYP3A4 substrate | + | 0.7013 | 70.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8240 | 82.40% |
| CYP3A4 inhibition | - | 0.6554 | 65.54% |
| CYP2C9 inhibition | - | 0.6128 | 61.28% |
| CYP2C19 inhibition | - | 0.7251 | 72.51% |
| CYP2D6 inhibition | - | 0.9122 | 91.22% |
| CYP1A2 inhibition | - | 0.6381 | 63.81% |
| CYP2C8 inhibition | + | 0.5489 | 54.89% |
| CYP inhibitory promiscuity | - | 0.8948 | 89.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8160 | 81.60% |
| Carcinogenicity (trinary) | Non-required | 0.5086 | 50.86% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.6773 | 67.73% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3649 | 36.49% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7434 | 74.34% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8175 | 81.75% |
| Acute Oral Toxicity (c) | III | 0.5935 | 59.35% |
| Estrogen receptor binding | + | 0.7841 | 78.41% |
| Androgen receptor binding | + | 0.7265 | 72.65% |
| Thyroid receptor binding | + | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | + | 0.8405 | 84.05% |
| Aromatase binding | + | 0.8223 | 82.23% |
| PPAR gamma | + | 0.5227 | 52.27% |
| Honey bee toxicity | - | 0.7851 | 78.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5349 | 53.49% |
| 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 | 99.18% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.84% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.54% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.83% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.18% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.92% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.41% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.57% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.79% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.83% | 85.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.67% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.51% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.73% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.34% | 97.14% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.26% | 95.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.58% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.08% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.92% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.46% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.60% | 97.93% |
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 | 163188991 |
| LOTUS | LTS0153952 |
| wikiData | Q105031062 |