Ursane
| Internal ID | 3b4479be-f29e-4647-b1c1-897ab114443d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1 |
| InChI Key | OOTXFYSZXCPMPG-BMYLZFHVSA-N |
| Popularity | 604 references in papers |
| Molecular Formula | C30H52 |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.406901659 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 11.50 |
| Atomic LogP (AlogP) | 9.13 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEBI:35711 |
| (1S,2R,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene |
| RefChem:193331 |
| 464-93-7 |
| SCHEMBL29356439 |
| Q27116575 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.5858 | 58.58% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.7490 | 74.90% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5936 | 59.36% |
| P-glycoprotein inhibitior | - | 0.7142 | 71.42% |
| P-glycoprotein substrate | - | 0.8692 | 86.92% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.7237 | 72.37% |
| CYP3A4 inhibition | - | 0.9174 | 91.74% |
| CYP2C9 inhibition | - | 0.8787 | 87.87% |
| CYP2C19 inhibition | - | 0.8651 | 86.51% |
| CYP2D6 inhibition | - | 0.9669 | 96.69% |
| CYP1A2 inhibition | - | 0.8883 | 88.83% |
| CYP2C8 inhibition | + | 0.4767 | 47.67% |
| CYP inhibitory promiscuity | - | 0.8163 | 81.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5458 | 54.58% |
| Eye corrosion | - | 0.8280 | 82.80% |
| Eye irritation | - | 0.7513 | 75.13% |
| Skin irritation | - | 0.6328 | 63.28% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4574 | 45.74% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7209 | 72.09% |
| skin sensitisation | + | 0.7891 | 78.91% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5967 | 59.67% |
| Nephrotoxicity | - | 0.6452 | 64.52% |
| Acute Oral Toxicity (c) | IV | 0.5283 | 52.83% |
| Estrogen receptor binding | + | 0.8843 | 88.43% |
| Androgen receptor binding | + | 0.7419 | 74.19% |
| Thyroid receptor binding | + | 0.6456 | 64.56% |
| Glucocorticoid receptor binding | + | 0.8117 | 81.17% |
| Aromatase binding | + | 0.7328 | 73.28% |
| PPAR gamma | + | 0.5650 | 56.50% |
| Honey bee toxicity | - | 0.7153 | 71.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 97.96% | 97.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.92% | 99.18% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 93.00% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.68% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.64% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.53% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.20% | 94.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.05% | 97.93% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 87.58% | 98.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.86% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.44% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.97% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.12% | 98.10% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.60% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.80% | 92.88% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.73% | 99.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.46% | 97.05% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.03% | 97.31% |
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 | 9548870 |
| LOTUS | LTS0177896 |
| wikiData | Q27116575 |