Sporotrichiol
| Internal ID | c6253a4e-9d03-4061-9b99-89828e27bb44 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1R,2R,4S,7R,9R,10R,12S)-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O6/c1-11(2)5-16(23)25-14-8-19(9-21)15(6-12(14)3)26-17-13(22)7-18(19,4)20(17)10-24-20/h6,11,13-15,17,21-22H,5,7-10H2,1-4H3/t13-,14+,15-,17-,18-,19-,20+/m1/s1 |
| InChI Key | RCFUVEKOPPKTBN-HSZRPRSMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 101401-89-2 |
| Sporotrichol |
| CHEBI:175711 |
| [(1R,2R,4S,7R,9R,10R,12S)-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9448 | 94.48% |
| Caco-2 | + | 0.4891 | 48.91% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7303 | 73.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8226 | 82.26% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6855 | 68.55% |
| P-glycoprotein inhibitior | - | 0.7701 | 77.01% |
| P-glycoprotein substrate | - | 0.5316 | 53.16% |
| CYP3A4 substrate | + | 0.6551 | 65.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.9005 | 90.05% |
| CYP2C9 inhibition | - | 0.8035 | 80.35% |
| CYP2C19 inhibition | - | 0.8297 | 82.97% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.8620 | 86.20% |
| CYP2C8 inhibition | - | 0.6968 | 69.68% |
| CYP inhibitory promiscuity | - | 0.8970 | 89.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6666 | 66.66% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9544 | 95.44% |
| Skin irritation | - | 0.6704 | 67.04% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6628 | 66.28% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5193 | 51.93% |
| skin sensitisation | - | 0.8255 | 82.55% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6950 | 69.50% |
| Acute Oral Toxicity (c) | I | 0.7630 | 76.30% |
| Estrogen receptor binding | + | 0.6779 | 67.79% |
| Androgen receptor binding | + | 0.6775 | 67.75% |
| Thyroid receptor binding | + | 0.5352 | 53.52% |
| Glucocorticoid receptor binding | + | 0.7117 | 71.17% |
| Aromatase binding | + | 0.6391 | 63.91% |
| PPAR gamma | + | 0.5941 | 59.41% |
| Honey bee toxicity | - | 0.7925 | 79.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 | 97.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.48% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.06% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.05% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.65% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.64% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.43% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.17% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.86% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.58% | 96.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.54% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.28% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.12% | 95.56% |
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 | 91809638 |
| LOTUS | LTS0109702 |
| wikiData | Q77559811 |