2,10a-dihydroxy-1,4b,6a,8-tetramethyl-8-(4-methylpent-3-enyl)-6,7,9,10-tetrahydro-5H-chrysen-3-one
| Internal ID | a26c244f-4bd9-4845-be78-03580d7c1da7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 2,10a-dihydroxy-1,4b,6a,8-tetramethyl-8-(4-methylpent-3-enyl)-6,7,9,10-tetrahydro-5H-chrysen-3-one |
| SMILES (Canonical) | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)O)C)C)O |
| SMILES (Isomeric) | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)O)C)C)O |
| InChI | InChI=1S/C28H38O3/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/h8-10,16,30-31H,7,11-15,17H2,1-6H3 |
| InChI Key | GWCDLSJGYSMPGI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O3 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5137 | 51.37% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8396 | 83.96% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8658 | 86.58% |
| OATP1B3 inhibitior | + | 0.9819 | 98.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9650 | 96.50% |
| P-glycoprotein inhibitior | - | 0.4524 | 45.24% |
| P-glycoprotein substrate | - | 0.5169 | 51.69% |
| CYP3A4 substrate | + | 0.6699 | 66.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.7659 | 76.59% |
| CYP2C9 inhibition | - | 0.8721 | 87.21% |
| CYP2C19 inhibition | - | 0.7851 | 78.51% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.9332 | 93.32% |
| CYP2C8 inhibition | - | 0.6335 | 63.35% |
| CYP inhibitory promiscuity | - | 0.7859 | 78.59% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6502 | 65.02% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.7634 | 76.34% |
| Skin irritation | + | 0.5697 | 56.97% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8023 | 80.23% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7348 | 73.48% |
| skin sensitisation | - | 0.5511 | 55.11% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7136 | 71.36% |
| Estrogen receptor binding | + | 0.8343 | 83.43% |
| Androgen receptor binding | + | 0.8062 | 80.62% |
| Thyroid receptor binding | + | 0.6867 | 68.67% |
| Glucocorticoid receptor binding | + | 0.7423 | 74.23% |
| Aromatase binding | + | 0.8371 | 83.71% |
| PPAR gamma | + | 0.7844 | 78.44% |
| Honey bee toxicity | - | 0.8189 | 81.89% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.51% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.24% | 94.75% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 88.79% | 95.52% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.48% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.85% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.79% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.88% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.40% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.41% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162990030 |
| LOTUS | LTS0211094 |
| wikiData | Q105022173 |