(6aS,8aR,10R,11R,12aS,14aS)-3,10-dihydroxy-4,6a,7,8a,11,14a-hexamethyl-10,11,12,12a,13,14-hexahydro-8H-picene-2,9-dione
| Internal ID | 3699e2bc-32e9-47fb-91f3-2b0eacfc303a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids |
| IUPAC Name | (6aS,8aR,10R,11R,12aS,14aS)-3,10-dihydroxy-4,6a,7,8a,11,14a-hexamethyl-10,11,12,12a,13,14-hexahydro-8H-picene-2,9-dione |
| SMILES (Canonical) | CC1CC2C3(CCC4(C(=CC=C5C4=CC(=O)C(=C5C)O)C3=C(CC2(C(=O)C1O)C)C)C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@@]3(CC[C@@]4(C(=CC=C5C4=CC(=O)C(=C5C)O)C3=C(C[C@]2(C(=O)[C@@H]1O)C)C)C)C |
| InChI | InChI=1S/C28H34O4/c1-14-11-21-27(5)10-9-26(4)18(8-7-17-16(3)24(31)20(29)12-19(17)26)22(27)15(2)13-28(21,6)25(32)23(14)30/h7-8,12,14,21,23,30-31H,9-11,13H2,1-6H3/t14-,21+,23-,26-,27+,28-/m1/s1 |
| InChI Key | ISDNLLFRTOZJTF-FOUUERAESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O4 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.6448 | 64.48% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8457 | 84.57% |
| OATP1B3 inhibitior | + | 0.8100 | 81.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5908 | 59.08% |
| BSEP inhibitior | + | 0.8977 | 89.77% |
| P-glycoprotein inhibitior | - | 0.5176 | 51.76% |
| P-glycoprotein substrate | + | 0.5121 | 51.21% |
| CYP3A4 substrate | + | 0.6844 | 68.44% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | - | 0.7687 | 76.87% |
| CYP2C9 inhibition | - | 0.8412 | 84.12% |
| CYP2C19 inhibition | - | 0.9142 | 91.42% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.7813 | 78.13% |
| CYP2C8 inhibition | + | 0.4830 | 48.30% |
| CYP inhibitory promiscuity | - | 0.8937 | 89.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | + | 0.5881 | 58.81% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3856 | 38.56% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5949 | 59.49% |
| skin sensitisation | - | 0.5582 | 55.82% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7017 | 70.17% |
| Acute Oral Toxicity (c) | III | 0.5297 | 52.97% |
| Estrogen receptor binding | + | 0.8450 | 84.50% |
| Androgen receptor binding | + | 0.7031 | 70.31% |
| Thyroid receptor binding | + | 0.7493 | 74.93% |
| Glucocorticoid receptor binding | + | 0.8237 | 82.37% |
| Aromatase binding | + | 0.7773 | 77.73% |
| PPAR gamma | + | 0.7054 | 70.54% |
| Honey bee toxicity | - | 0.7703 | 77.03% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.53% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.74% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.55% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.09% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.14% | 95.52% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.03% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.00% | 93.04% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.07% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13995934 |
| LOTUS | LTS0024299 |
| wikiData | Q105119440 |