N-Hydroxymethyllatrunculin B
| Internal ID | c1d1da16-d248-45f3-87ae-df0adfbf6cb0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-(hydroxymethyl)-1,3-thiazolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31NO6S/c1-14-5-3-4-6-15(2)9-19(24)27-17-10-16(8-7-14)28-21(26,11-17)18-12-29-20(25)22(18)13-23/h3,5,9,14,16-18,23,26H,4,6-8,10-13H2,1-2H3/b5-3-,15-9-/t14-,16-,17-,18+,21-/m1/s1 |
| InChI Key | OFLWPNGXBLYXIX-LDYNUQMTSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H31NO6S |
| Molecular Weight | 425.50 g/mol |
| Exact Mass | 425.18720888 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (4R)-4-((1R,4S,5Z,9Z,13R,15R)-15-hydroxy-4,9-dimethyl-11-oxo-12,16-dioxabicyclo(11.3.1)heptadeca-5,9-dien-15-yl)-3-(hydroxymethyl)-1,3-thiazolidin-2-one |
| (4R)-4-[(1R,4S,5Z,9Z,13R,15R)-15-hydroxy-4,9-dimethyl-11-oxo-12,16-dioxabicyclo[11.3.1]heptadeca-5,9-dien-15-yl]-3-(hydroxymethyl)-1,3-thiazolidin-2-one |
| RefChem:163549 |
| CHEMBL491355 |
| (4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-Hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-(hydroxymethyl)-1,3-thiazolidin-2-one |
| (4R)-4-[(1R,4S,5Z,9Z,13R,15R)-15-hydroxy-4,9-dimethyl-11-oxo-12,16-dioxabicyclo[11.3.1]heptadeca-5,9-dien-15-yl]-3-(hydroxymethyl)thiazolidin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8845 | 88.45% |
| Caco-2 | - | 0.6323 | 63.23% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5407 | 54.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9575 | 95.75% |
| P-glycoprotein inhibitior | - | 0.6005 | 60.05% |
| P-glycoprotein substrate | + | 0.5574 | 55.74% |
| CYP3A4 substrate | + | 0.6471 | 64.71% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.5294 | 52.94% |
| CYP2C9 inhibition | - | 0.8050 | 80.50% |
| CYP2C19 inhibition | - | 0.6932 | 69.32% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.6938 | 69.38% |
| CYP2C8 inhibition | - | 0.6128 | 61.28% |
| CYP inhibitory promiscuity | - | 0.7397 | 73.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4787 | 47.87% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9917 | 99.17% |
| Skin irritation | - | 0.7491 | 74.91% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6814 | 68.14% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | - | 0.8473 | 84.73% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7401 | 74.01% |
| Acute Oral Toxicity (c) | III | 0.5700 | 57.00% |
| Estrogen receptor binding | + | 0.8368 | 83.68% |
| Androgen receptor binding | + | 0.6399 | 63.99% |
| Thyroid receptor binding | + | 0.5306 | 53.06% |
| Glucocorticoid receptor binding | + | 0.7452 | 74.52% |
| Aromatase binding | + | 0.5560 | 55.60% |
| PPAR gamma | + | 0.6368 | 63.68% |
| Honey bee toxicity | - | 0.8276 | 82.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9366 | 93.66% |
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 | 97.68% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.29% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.30% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.05% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.58% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.56% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.18% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.56% | 98.46% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.83% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.60% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.39% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.61% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15954252 |
| LOTUS | LTS0158488 |
| wikiData | Q105191224 |