Tubelactomicin A
| Internal ID | b53924d2-5be0-4090-a7a2-6c7bca927d3e |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | (1S,2E,4E,6S,7R,8Z,13R,16R,17S,20S,21R,22R)-7,21-dihydroxy-6,13,16,20,24-pentamethyl-15-oxo-14-oxatricyclo[14.8.0.017,22]tetracosa-2,4,8,23-tetraene-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O6/c1-17-10-6-9-13-23-19(3)16-22-24(15-14-18(2)26(22)31)29(23,5)28(34)35-20(4)11-7-8-12-21(25(17)30)27(32)33/h6,9-10,12-13,16-18,20,22-26,30-31H,7-8,11,14-15H2,1-5H3,(H,32,33)/b10-6+,13-9+,21-12-/t17-,18-,20+,22+,23-,24-,25+,26+,29-/m0/s1 |
| InChI Key | LWPAZPOZBPFAAE-WSQSGNSCSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C29H42O6 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (+)-tubelactomicin A |
| (3R,7Z,9R,10S,11E,13E,14aS,16aR,17R,18S,20aS,20bR)-9,17-dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecine-8-carboxylic acid |
| CHEBI:66279 |
| Q27134821 |
| (1S,2E,4E,6S,7R,8Z,13R,16R,17S,20S,21R,22R)-7,21-dihydroxy-6,13,16,20,24-pentamethyl-15-oxo-14-oxatricyclo[14.8.0.017,22]tetracosa-2,4,8,23-tetraene-8-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9489 | 94.89% |
| Caco-2 | - | 0.7053 | 70.53% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6676 | 66.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.8659 | 86.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5842 | 58.42% |
| BSEP inhibitior | + | 0.8151 | 81.51% |
| P-glycoprotein inhibitior | + | 0.6370 | 63.70% |
| P-glycoprotein substrate | - | 0.6134 | 61.34% |
| CYP3A4 substrate | + | 0.6608 | 66.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9061 | 90.61% |
| CYP3A4 inhibition | - | 0.6465 | 64.65% |
| CYP2C9 inhibition | - | 0.9016 | 90.16% |
| CYP2C19 inhibition | - | 0.9374 | 93.74% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.6813 | 68.13% |
| CYP2C8 inhibition | + | 0.4870 | 48.70% |
| CYP inhibitory promiscuity | - | 0.8877 | 88.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5411 | 54.11% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | + | 0.5806 | 58.06% |
| Skin corrosion | - | 0.8520 | 85.20% |
| Ames mutagenesis | - | 0.6091 | 60.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7051 | 70.51% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5944 | 59.44% |
| skin sensitisation | - | 0.6902 | 69.02% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6880 | 68.80% |
| Acute Oral Toxicity (c) | III | 0.4836 | 48.36% |
| Estrogen receptor binding | + | 0.7599 | 75.99% |
| Androgen receptor binding | + | 0.6512 | 65.12% |
| Thyroid receptor binding | + | 0.5395 | 53.95% |
| Glucocorticoid receptor binding | + | 0.7500 | 75.00% |
| Aromatase binding | + | 0.6043 | 60.43% |
| PPAR gamma | + | 0.5577 | 55.77% |
| Honey bee toxicity | - | 0.8048 | 80.48% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6418 | 64.18% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.48% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.26% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.49% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.91% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.94% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.30% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.15% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.10% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.23% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.36% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.25% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.15% | 96.38% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.70% | 86.00% |
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 | 11755172 |
| LOTUS | LTS0033318 |
| wikiData | Q27134821 |