Laxitextine B
| Internal ID | d480be65-81e9-454f-83d9-3ccdeeae832a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,5S,10S,13S,14R,16R,19R,21R,23S,24R)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-19,23,24-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O7/c1-12(2)13-7-8-21(3)9-10-22(4)15(16(13)21)6-5-14-17-18(22)30-20-24(17,27)25(28)23(26,11-29-20)31-19(14)32-25/h5,12,15,17-20,26-28H,6-11H2,1-4H3/t15-,17-,18+,19+,20+,21-,22-,23+,24+,25+/m0/s1 |
| InChI Key | SZSZXZMZHMANSY-ZHLUXVLASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 97.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9144 | 91.44% |
| Caco-2 | - | 0.6969 | 69.69% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7484 | 74.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8694 | 86.94% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5751 | 57.51% |
| P-glycoprotein inhibitior | - | 0.6634 | 66.34% |
| P-glycoprotein substrate | - | 0.5293 | 52.93% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | - | 0.9416 | 94.16% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.9015 | 90.15% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8690 | 86.90% |
| CYP2C8 inhibition | - | 0.5910 | 59.10% |
| CYP inhibitory promiscuity | - | 0.9495 | 94.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4956 | 49.56% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9443 | 94.43% |
| Skin irritation | - | 0.5164 | 51.64% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4895 | 48.95% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5271 | 52.71% |
| skin sensitisation | - | 0.8600 | 86.00% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7328 | 73.28% |
| Acute Oral Toxicity (c) | III | 0.6201 | 62.01% |
| Estrogen receptor binding | + | 0.6269 | 62.69% |
| Androgen receptor binding | + | 0.7508 | 75.08% |
| Thyroid receptor binding | + | 0.6606 | 66.06% |
| Glucocorticoid receptor binding | + | 0.7405 | 74.05% |
| Aromatase binding | + | 0.7054 | 70.54% |
| PPAR gamma | + | 0.6295 | 62.95% |
| Honey bee toxicity | - | 0.7572 | 75.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 | 97.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.15% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.61% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.77% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.30% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.96% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.52% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.96% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.90% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.51% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589607 |
| LOTUS | LTS0071420 |
| wikiData | Q105264397 |