Olean-13(18)-ene
| Internal ID | c68904e3-a416-4f11-a49f-ca8966f0febb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h23-24H,9-20H2,1-8H3/t23-,24+,27+,28-,29+,30+/m0/s1 |
| InChI Key | GNSWPULAOZONLL-RBXQBWMISA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C30H50 |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.391251595 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 10.40 |
| Atomic LogP (AlogP) | 9.34 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| DTXSID001316684 |
| 3399-27-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7528 | 75.28% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.6465 | 64.65% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.8746 | 87.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8118 | 81.18% |
| P-glycoprotein inhibitior | - | 0.6219 | 62.19% |
| P-glycoprotein substrate | - | 0.8811 | 88.11% |
| CYP3A4 substrate | + | 0.6267 | 62.67% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.8710 | 87.10% |
| CYP2C9 inhibition | - | 0.7317 | 73.17% |
| CYP2C19 inhibition | - | 0.6019 | 60.19% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8422 | 84.22% |
| CYP2C8 inhibition | - | 0.6115 | 61.15% |
| CYP inhibitory promiscuity | - | 0.5141 | 51.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4857 | 48.57% |
| Eye corrosion | - | 0.9650 | 96.50% |
| Eye irritation | - | 0.7435 | 74.35% |
| Skin irritation | - | 0.6920 | 69.20% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6468 | 64.68% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7197 | 71.97% |
| skin sensitisation | + | 0.8341 | 83.41% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4773 | 47.73% |
| Acute Oral Toxicity (c) | III | 0.6528 | 65.28% |
| Estrogen receptor binding | + | 0.8173 | 81.73% |
| Androgen receptor binding | + | 0.6908 | 69.08% |
| Thyroid receptor binding | + | 0.6968 | 69.68% |
| Glucocorticoid receptor binding | + | 0.8170 | 81.70% |
| Aromatase binding | + | 0.7070 | 70.70% |
| PPAR gamma | + | 0.5531 | 55.31% |
| Honey bee toxicity | - | 0.8141 | 81.41% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.10% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.86% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.57% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.28% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.98% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.68% | 95.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.52% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.22% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.81% | 93.99% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.88% | 99.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.29% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.25% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.45% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.60% | 96.43% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.32% | 92.97% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.14% | 91.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.90% | 95.56% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.03% | 100.00% |
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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| There are no matching plants. |
| PubChem | 13857720 |
| LOTUS | LTS0041820 |
| wikiData | Q105013259 |