2,10a-dihydroxy-1,4b,6a,8-tetramethyl-8-(4-methylpenta-1,3-dienyl)-6,7,9,10-tetrahydro-5H-chrysen-3-one
| Internal ID | 2980778a-03e8-41dc-8859-bd4d760e9927 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 2,10a-dihydroxy-1,4b,6a,8-tetramethyl-8-(4-methylpenta-1,3-dienyl)-6,7,9,10-tetrahydro-5H-chrysen-3-one |
| SMILES (Canonical) | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC(C4)(C)C=CC=C(C)C)O)C)C)O |
| SMILES (Isomeric) | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC(C4)(C)C=CC=C(C)C)O)C)C)O |
| InChI | InChI=1S/C28H36O3/c1-18(2)8-7-11-25(4)12-15-28(31)23-10-9-20-19(3)24(30)22(29)16-21(20)27(23,6)14-13-26(28,5)17-25/h7-11,16,30-31H,12-15,17H2,1-6H3 |
| InChI Key | SJEIHHJIJLJHOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O3 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5651 | 56.51% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8477 | 84.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8650 | 86.50% |
| OATP1B3 inhibitior | + | 0.9799 | 97.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9860 | 98.60% |
| P-glycoprotein inhibitior | + | 0.6343 | 63.43% |
| P-glycoprotein substrate | - | 0.5654 | 56.54% |
| CYP3A4 substrate | + | 0.6596 | 65.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8884 | 88.84% |
| CYP3A4 inhibition | - | 0.8282 | 82.82% |
| CYP2C9 inhibition | - | 0.8688 | 86.88% |
| CYP2C19 inhibition | - | 0.7942 | 79.42% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8994 | 89.94% |
| CYP2C8 inhibition | - | 0.6493 | 64.93% |
| CYP inhibitory promiscuity | - | 0.8687 | 86.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5824 | 58.24% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.7436 | 74.36% |
| Skin irritation | + | 0.6002 | 60.02% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | + | 0.5230 | 52.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8540 | 85.40% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5962 | 59.62% |
| skin sensitisation | + | 0.4835 | 48.35% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6248 | 62.48% |
| Acute Oral Toxicity (c) | III | 0.7117 | 71.17% |
| Estrogen receptor binding | + | 0.8519 | 85.19% |
| Androgen receptor binding | + | 0.8065 | 80.65% |
| Thyroid receptor binding | + | 0.7500 | 75.00% |
| Glucocorticoid receptor binding | + | 0.7252 | 72.52% |
| Aromatase binding | + | 0.8307 | 83.07% |
| PPAR gamma | + | 0.8287 | 82.87% |
| Honey bee toxicity | - | 0.8146 | 81.46% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.19% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.03% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.41% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.95% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.60% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.53% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.35% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162929523 |
| LOTUS | LTS0272100 |
| wikiData | Q104197341 |