Cyathin W
| Internal ID | 717bf0ab-86ce-4e31-9200-bc76092b899c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S,3aR,5aR,6R,7R,10aR)-3,6,7-trihydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-4,5,6,7,10,10a-hexahydro-3H-cyclohepta[e]inden-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-10(2)13-14-12-6-5-11(9-21)15(22)17(24)19(12,3)7-8-20(14,4)18(25)16(13)23/h5,10,12,15,17-18,21-22,24-25H,6-9H2,1-4H3/t12-,15-,17+,18-,19-,20-/m1/s1 |
| InChI Key | PBOOPUJZBAKVMB-FIZZSBNSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | - | 0.6246 | 62.46% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7750 | 77.50% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.8590 | 85.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5293 | 52.93% |
| BSEP inhibitior | - | 0.5735 | 57.35% |
| P-glycoprotein inhibitior | - | 0.8719 | 87.19% |
| P-glycoprotein substrate | - | 0.7796 | 77.96% |
| CYP3A4 substrate | + | 0.5594 | 55.94% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.9168 | 91.68% |
| CYP2C9 inhibition | - | 0.5458 | 54.58% |
| CYP2C19 inhibition | - | 0.8069 | 80.69% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.7447 | 74.47% |
| CYP2C8 inhibition | - | 0.9392 | 93.92% |
| CYP inhibitory promiscuity | - | 0.8555 | 85.55% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7089 | 70.89% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9571 | 95.71% |
| Skin irritation | - | 0.5815 | 58.15% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6033 | 60.33% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5310 | 53.10% |
| skin sensitisation | - | 0.8119 | 81.19% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7281 | 72.81% |
| Acute Oral Toxicity (c) | III | 0.6805 | 68.05% |
| Estrogen receptor binding | + | 0.6447 | 64.47% |
| Androgen receptor binding | + | 0.5749 | 57.49% |
| Thyroid receptor binding | + | 0.6410 | 64.10% |
| Glucocorticoid receptor binding | + | 0.6516 | 65.16% |
| Aromatase binding | - | 0.5578 | 55.78% |
| PPAR gamma | - | 0.7485 | 74.85% |
| Honey bee toxicity | - | 0.8351 | 83.51% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.65% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.05% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.79% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.14% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.07% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.27% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.59% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586358 |
| LOTUS | LTS0258346 |
| wikiData | Q77504902 |