18-epi-Latrunculol A
| Internal ID | d962dfaf-a1fb-4c3d-8a67-2121b7c44b43 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S)-4-[(1R,4Z,8S,9S,10Z,12S,15R,17R)-8,9,17-trihydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,10-dien-17-yl]-1,3-thiazolidin-2-one |
| SMILES (Canonical) | CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC(C(C=C1)O)O)C |
| SMILES (Isomeric) | C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC[C@@H]([C@H](/C=C1)O)O)/C |
| InChI | InChI=1S/C22H33NO7S/c1-13-3-6-15-10-16(11-22(28,30-15)19-12-31-21(27)23-19)29-20(26)9-14(2)5-8-18(25)17(24)7-4-13/h4,7,9,13,15-19,24-25,28H,3,5-6,8,10-12H2,1-2H3,(H,23,27)/b7-4-,14-9-/t13-,15+,16+,17-,18-,19+,22+/m0/s1 |
| InChI Key | JIGPCDTWTJZFFF-BMXFWCHBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H33NO7S |
| Molecular Weight | 455.60 g/mol |
| Exact Mass | 455.19777357 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEMBL521352 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8588 | 85.88% |
| Caco-2 | - | 0.7389 | 73.89% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6662 | 66.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8264 | 82.64% |
| P-glycoprotein inhibitior | - | 0.5540 | 55.40% |
| P-glycoprotein substrate | + | 0.6361 | 63.61% |
| CYP3A4 substrate | + | 0.6677 | 66.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8851 | 88.51% |
| CYP3A4 inhibition | - | 0.9801 | 98.01% |
| CYP2C9 inhibition | - | 0.8191 | 81.91% |
| CYP2C19 inhibition | - | 0.7313 | 73.13% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.7755 | 77.55% |
| CYP2C8 inhibition | - | 0.6881 | 68.81% |
| CYP inhibitory promiscuity | - | 0.9355 | 93.55% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5628 | 56.28% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9843 | 98.43% |
| Skin irritation | - | 0.7351 | 73.51% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3955 | 39.55% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.8296 | 82.96% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6429 | 64.29% |
| Acute Oral Toxicity (c) | III | 0.5367 | 53.67% |
| Estrogen receptor binding | + | 0.7875 | 78.75% |
| Androgen receptor binding | + | 0.6098 | 60.98% |
| Thyroid receptor binding | - | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | + | 0.7237 | 72.37% |
| Aromatase binding | + | 0.5530 | 55.30% |
| PPAR gamma | + | 0.5501 | 55.01% |
| Honey bee toxicity | - | 0.7785 | 77.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9543 | 95.43% |
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 | 98.89% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.59% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.71% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.56% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.38% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.56% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.55% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.02% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.28% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.21% | 98.95% |
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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| PubChem | 25150440 |
| LOTUS | LTS0156948 |
| wikiData | Q105129022 |