epi-psi-Taraxastanonol
| Internal ID | 86cd35e8-eff9-441b-96b9-ea7f398435cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one |
| SMILES (Canonical) | CC1C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(CCC1(C)O)C)C)C)(C)C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC[C@]1(C)O)C)C)C)(C)C)C |
| InChI | InChI=1S/C30H50O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21-,22+,24+,26-,27-,28+,29+,30-/m0/s1 |
| InChI Key | VCUCVBNQZJFUDR-MUCDMIIJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5518 | 55.18% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7551 | 75.51% |
| OATP2B1 inhibitior | - | 0.5840 | 58.40% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9835 | 98.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8791 | 87.91% |
| P-glycoprotein inhibitior | - | 0.7184 | 71.84% |
| P-glycoprotein substrate | - | 0.8053 | 80.53% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 0.8272 | 82.72% |
| CYP2D6 substrate | - | 0.8035 | 80.35% |
| CYP3A4 inhibition | - | 0.8506 | 85.06% |
| CYP2C9 inhibition | - | 0.8581 | 85.81% |
| CYP2C19 inhibition | - | 0.9262 | 92.62% |
| CYP2D6 inhibition | - | 0.9677 | 96.77% |
| CYP1A2 inhibition | - | 0.7652 | 76.52% |
| CYP2C8 inhibition | - | 0.7207 | 72.07% |
| CYP inhibitory promiscuity | - | 0.9800 | 98.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6582 | 65.82% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.9256 | 92.56% |
| Skin irritation | + | 0.6103 | 61.03% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5315 | 53.15% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7550 | 75.50% |
| skin sensitisation | + | 0.6426 | 64.26% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5131 | 51.31% |
| Acute Oral Toxicity (c) | III | 0.8414 | 84.14% |
| Estrogen receptor binding | + | 0.7806 | 78.06% |
| Androgen receptor binding | + | 0.7093 | 70.93% |
| Thyroid receptor binding | + | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | + | 0.8197 | 81.97% |
| Aromatase binding | + | 0.7440 | 74.40% |
| PPAR gamma | + | 0.6079 | 60.79% |
| Honey bee toxicity | - | 0.8200 | 82.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9496 | 94.96% |
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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.11% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.25% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.46% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.62% | 94.75% |
| CHEMBL204 | P00734 | Thrombin | 88.56% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.90% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.24% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.55% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.09% | 91.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.00% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.58% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.55% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.11% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.14% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.02% | 93.00% |
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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| PubChem | 101290252 |
| NPASS | NPC101822 |
| LOTUS | LTS0186502 |
| wikiData | Q105283950 |