Tubingensin B
| Internal ID | 28d9607b-f807-4887-ad99-e465e5bb0087 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,15R,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol |
| SMILES (Canonical) | CC1CCC(C23C1(CCC(CC2)(C4=C3C=C5C6=CC=CC=C6NC5=C4)C(C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]([C@]23[C@]1(CC[C@](CC2)(C4=C3C=C5C6=CC=CC=C6NC5=C4)C(C)C)C)O |
| InChI | InChI=1S/C28H35NO/c1-17(2)27-12-11-26(4)18(3)9-10-25(30)28(26,14-13-27)22-15-20-19-7-5-6-8-23(19)29-24(20)16-21(22)27/h5-8,15-18,25,29-30H,9-14H2,1-4H3/t18-,25+,26+,27-,28+/m1/s1 |
| InChI Key | VQBYLQIQOJUYEJ-ZARMMOAGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H35NO |
| Molecular Weight | 401.60 g/mol |
| Exact Mass | 401.271864740 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SCHEMBL29489895 |
| CHEBI:199658 |
| (1S,15R,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6208 | 62.08% |
| Blood Brain Barrier | + | 0.5629 | 56.29% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4640 | 46.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9494 | 94.94% |
| P-glycoprotein inhibitior | + | 0.5751 | 57.51% |
| P-glycoprotein substrate | + | 0.5591 | 55.91% |
| CYP3A4 substrate | + | 0.6553 | 65.53% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | + | 0.3893 | 38.93% |
| CYP3A4 inhibition | - | 0.5185 | 51.85% |
| CYP2C9 inhibition | - | 0.7239 | 72.39% |
| CYP2C19 inhibition | + | 0.5111 | 51.11% |
| CYP2D6 inhibition | - | 0.8644 | 86.44% |
| CYP1A2 inhibition | + | 0.6560 | 65.60% |
| CYP2C8 inhibition | + | 0.5199 | 51.99% |
| CYP inhibitory promiscuity | + | 0.5479 | 54.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5646 | 56.46% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9620 | 96.20% |
| Skin irritation | - | 0.7232 | 72.32% |
| Skin corrosion | - | 0.9094 | 90.94% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8256 | 82.56% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5022 | 50.22% |
| skin sensitisation | - | 0.7931 | 79.31% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8265 | 82.65% |
| Acute Oral Toxicity (c) | III | 0.6800 | 68.00% |
| Estrogen receptor binding | + | 0.8694 | 86.94% |
| Androgen receptor binding | + | 0.7433 | 74.33% |
| Thyroid receptor binding | + | 0.7900 | 79.00% |
| Glucocorticoid receptor binding | + | 0.7699 | 76.99% |
| Aromatase binding | + | 0.8267 | 82.67% |
| PPAR gamma | + | 0.6735 | 67.35% |
| Honey bee toxicity | - | 0.8830 | 88.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 | 99.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 96.86% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.72% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.41% | 94.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.31% | 92.98% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.75% | 94.23% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.33% | 97.31% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.15% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.09% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.99% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.64% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.69% | 97.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.29% | 97.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.04% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.74% | 82.69% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.72% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.93% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.69% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.35% | 93.56% |
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 | 14433152 |
| LOTUS | LTS0050375 |
| wikiData | Q75067357 |