29-Hydroxybafilomycin D
| Internal ID | 4db9c73a-0ee3-4a81-96b0-852b70f77627 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H56O9/c1-20(2)31(38)22(4)14-15-28(37)25(7)33(40)26(8)34-29(42-9)13-11-12-27(19-36)18-24(6)32(39)23(5)16-21(3)17-30(43-10)35(41)44-34/h11-17,20,22-26,29,31-34,36,38-40H,18-19H2,1-10H3/b13-11-,15-14+,21-16-,27-12+,30-17+/t22-,23+,24-,25+,26-,29-,31+,32-,33?,34+/m0/s1 |
| InChI Key | FFGYDUDLLJGAOQ-MOZDIPJSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H56O9 |
| Molecular Weight | 620.80 g/mol |
| Exact Mass | 620.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9075 | 90.75% |
| Caco-2 | - | 0.8196 | 81.96% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7200 | 72.00% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8249 | 82.49% |
| P-glycoprotein inhibitior | + | 0.7439 | 74.39% |
| P-glycoprotein substrate | + | 0.6510 | 65.10% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8979 | 89.79% |
| CYP3A4 inhibition | - | 0.8465 | 84.65% |
| CYP2C9 inhibition | - | 0.7305 | 73.05% |
| CYP2C19 inhibition | - | 0.7919 | 79.19% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.8234 | 82.34% |
| CYP2C8 inhibition | + | 0.6846 | 68.46% |
| CYP inhibitory promiscuity | - | 0.9251 | 92.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8171 | 81.71% |
| Carcinogenicity (trinary) | Non-required | 0.5991 | 59.91% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.8058 | 80.58% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5411 | 54.11% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.7398 | 73.98% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8574 | 85.74% |
| Acute Oral Toxicity (c) | III | 0.5755 | 57.55% |
| Estrogen receptor binding | + | 0.7308 | 73.08% |
| Androgen receptor binding | + | 0.5426 | 54.26% |
| Thyroid receptor binding | + | 0.5673 | 56.73% |
| Glucocorticoid receptor binding | + | 0.6905 | 69.05% |
| Aromatase binding | + | 0.5387 | 53.87% |
| PPAR gamma | + | 0.6602 | 66.02% |
| Honey bee toxicity | - | 0.7080 | 70.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7909 | 79.09% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.66% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.86% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.85% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.65% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.56% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.25% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.64% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.82% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.62% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.43% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.91% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.66% | 93.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.30% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.91% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.32% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.46% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584710 |
| LOTUS | LTS0181548 |
| wikiData | Q77374475 |