Stereinone D
| Internal ID | c4b4a5b1-f284-4b38-840d-256bace3f235 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,7,11,12-tetrone |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(C(=O)C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C(=O)C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H42O4/c1-17(2)10-9-11-18(3)19-12-15-29(7)23-20(31)16-21-27(4,5)22(32)13-14-28(21,6)24(23)25(33)26(34)30(19,29)8/h10,18-19,21H,9,11-16H2,1-8H3/t18-,19-,21+,28+,29+,30+/m1/s1 |
| InChI Key | FWPNSXVCYJWOKH-FDNZWFKKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H42O4 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.5422 | 54.22% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7955 | 79.55% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8774 | 87.74% |
| P-glycoprotein inhibitior | + | 0.7703 | 77.03% |
| P-glycoprotein substrate | - | 0.6379 | 63.79% |
| CYP3A4 substrate | + | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.8251 | 82.51% |
| CYP2C9 inhibition | - | 0.8658 | 86.58% |
| CYP2C19 inhibition | - | 0.8889 | 88.89% |
| CYP2D6 inhibition | - | 0.9524 | 95.24% |
| CYP1A2 inhibition | - | 0.9440 | 94.40% |
| CYP2C8 inhibition | - | 0.7164 | 71.64% |
| CYP inhibitory promiscuity | - | 0.7834 | 78.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6247 | 62.47% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | + | 0.5631 | 56.31% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6639 | 66.39% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6114 | 61.14% |
| skin sensitisation | - | 0.5365 | 53.65% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5882 | 58.82% |
| Acute Oral Toxicity (c) | III | 0.6090 | 60.90% |
| Estrogen receptor binding | + | 0.7078 | 70.78% |
| Androgen receptor binding | + | 0.6853 | 68.53% |
| Thyroid receptor binding | + | 0.7399 | 73.99% |
| Glucocorticoid receptor binding | + | 0.8024 | 80.24% |
| Aromatase binding | + | 0.6866 | 68.66% |
| PPAR gamma | + | 0.7033 | 70.33% |
| Honey bee toxicity | - | 0.7531 | 75.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.69% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.57% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.60% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.45% | 96.38% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.12% | 95.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.82% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.71% | 91.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.68% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.54% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.81% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.26% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.08% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.52% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.17% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.64% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.60% | 95.93% |
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 | 146684309 |
| LOTUS | LTS0236312 |
| wikiData | Q105003470 |