Pseudodehydrothyrsiferol
| Internal ID | a63d7719-3c89-49a7-bc86-d6cc7486e6aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O7/c1-19(9-11-21(31)28(6)16-13-22(36-28)26(2,3)32)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)17-14-23(37-30)27(4,5)33/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25-,28-,29+,30+/m1/s1 |
| InChI Key | PEIHPQOVFCWCMH-KESHJOPMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H52O7 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 97.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| CHEMBL22785 |
| (1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.7468 | 74.68% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6604 | 66.04% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.8935 | 89.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7264 | 72.64% |
| P-glycoprotein inhibitior | + | 0.6044 | 60.44% |
| P-glycoprotein substrate | - | 0.6412 | 64.12% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7041 | 70.41% |
| CYP3A4 inhibition | - | 0.6842 | 68.42% |
| CYP2C9 inhibition | - | 0.7825 | 78.25% |
| CYP2C19 inhibition | - | 0.7702 | 77.02% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | - | 0.8271 | 82.71% |
| CYP2C8 inhibition | - | 0.6916 | 69.16% |
| CYP inhibitory promiscuity | - | 0.7140 | 71.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6359 | 63.59% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9245 | 92.45% |
| Skin irritation | - | 0.6557 | 65.57% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3798 | 37.98% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5274 | 52.74% |
| skin sensitisation | - | 0.7225 | 72.25% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6373 | 63.73% |
| Acute Oral Toxicity (c) | III | 0.5065 | 50.65% |
| Estrogen receptor binding | + | 0.6461 | 64.61% |
| Androgen receptor binding | + | 0.5637 | 56.37% |
| Thyroid receptor binding | + | 0.5784 | 57.84% |
| Glucocorticoid receptor binding | + | 0.7321 | 73.21% |
| Aromatase binding | + | 0.6936 | 69.36% |
| PPAR gamma | + | 0.5221 | 52.21% |
| Honey bee toxicity | - | 0.7540 | 75.40% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 97.17% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.54% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.01% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.34% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.90% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.18% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.61% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.97% | 96.21% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.91% | 92.78% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.70% | 93.18% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.74% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.18% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.16% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.92% | 83.82% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.69% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.86% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.07% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.44% | 95.89% |
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 | 10052545 |
| LOTUS | LTS0060900 |
| wikiData | Q105207121 |