Trichobisvertinol C
| Internal ID | e7435dfe-5805-4c2a-9605-b3b13f870787 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4S,4aR,5aS,9aR,9bR)-9-(1,6-dihydroxyhexa-2,4-dienylidene)-4,4a,8-trihydroxy-2-(6-hydroxyhex-4-enoyl)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione |
| SMILES (Canonical) | CC1=C(C(=C(C=CC=CCO)O)C2C3(C(=O)C(CC(C3(OC2(C1=O)C)O)(C)O)C(=O)CCC=CCO)C)O |
| SMILES (Isomeric) | CC1=C(C(=C(C=CC=CCO)O)[C@@H]2[C@@]3(C(=O)C(C[C@]([C@@]3(O[C@@]2(C1=O)C)O)(C)O)C(=O)CCC=CCO)C)O |
| InChI | InChI=1S/C28H36O10/c1-16-21(33)20(19(32)12-8-6-10-14-30)22-26(3)24(35)17(18(31)11-7-5-9-13-29)15-25(2,36)28(26,37)38-27(22,4)23(16)34/h5-6,8-10,12,17,22,29-30,32-33,36-37H,7,11,13-15H2,1-4H3/t17?,22-,25+,26-,27+,28+/m1/s1 |
| InChI Key | HYLKUZRJQSPXAI-YKUKNFLJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H36O10 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8275 | 82.75% |
| Caco-2 | - | 0.8242 | 82.42% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7823 | 78.23% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5271 | 52.71% |
| BSEP inhibitior | + | 0.8136 | 81.36% |
| P-glycoprotein inhibitior | + | 0.5851 | 58.51% |
| P-glycoprotein substrate | - | 0.5492 | 54.92% |
| CYP3A4 substrate | + | 0.6880 | 68.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.7938 | 79.38% |
| CYP2C9 inhibition | - | 0.8866 | 88.66% |
| CYP2C19 inhibition | - | 0.8951 | 89.51% |
| CYP2D6 inhibition | - | 0.9477 | 94.77% |
| CYP1A2 inhibition | - | 0.9155 | 91.55% |
| CYP2C8 inhibition | + | 0.5304 | 53.04% |
| CYP inhibitory promiscuity | - | 0.9502 | 95.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5017 | 50.17% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | + | 0.5143 | 51.43% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3725 | 37.25% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5580 | 55.80% |
| skin sensitisation | - | 0.9154 | 91.54% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5065 | 50.65% |
| Acute Oral Toxicity (c) | III | 0.5961 | 59.61% |
| Estrogen receptor binding | + | 0.7570 | 75.70% |
| Androgen receptor binding | + | 0.7566 | 75.66% |
| Thyroid receptor binding | - | 0.5075 | 50.75% |
| Glucocorticoid receptor binding | + | 0.7149 | 71.49% |
| Aromatase binding | + | 0.6910 | 69.10% |
| PPAR gamma | + | 0.5949 | 59.49% |
| Honey bee toxicity | - | 0.8327 | 83.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9503 | 95.03% |
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 | 98.48% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.24% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.93% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.91% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.39% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.89% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.96% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.39% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.94% | 89.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.81% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720842 |
| LOTUS | LTS0059897 |
| wikiData | Q105035373 |