(6aR,6bS,7R,8aS,12aR,14aS,14bR)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione
| Internal ID | 40f098b2-a9e7-42df-bc69-09f3dff5e544 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (6aR,6bS,7R,8aS,12aR,14aS,14bR)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O4/c1-15-18-10-12-27(5)21(26(18,4)14-20(29)22(15)30)8-7-19-17-13-25(2,3)11-9-16(17)23(31)24(32)28(19,27)6/h7,14,16-17,21,24,29,32H,8-13H2,1-6H3/t16-,17+,21+,24-,26+,27+,28-/m0/s1 |
| InChI Key | YOZREUUANSRXNA-NPTQMFMJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O4 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5149 | 51.49% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8495 | 84.95% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.7861 | 78.61% |
| OATP1B3 inhibitior | + | 0.8625 | 86.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9245 | 92.45% |
| P-glycoprotein inhibitior | - | 0.5686 | 56.86% |
| P-glycoprotein substrate | - | 0.6878 | 68.78% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 0.6830 | 68.30% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.8200 | 82.00% |
| CYP2C9 inhibition | - | 0.8111 | 81.11% |
| CYP2C19 inhibition | - | 0.9207 | 92.07% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.7579 | 75.79% |
| CYP2C8 inhibition | + | 0.5775 | 57.75% |
| CYP inhibitory promiscuity | - | 0.8310 | 83.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6461 | 64.61% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | + | 0.5788 | 57.88% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4684 | 46.84% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5144 | 51.44% |
| skin sensitisation | + | 0.5399 | 53.99% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5442 | 54.42% |
| Acute Oral Toxicity (c) | III | 0.7074 | 70.74% |
| Estrogen receptor binding | + | 0.8098 | 80.98% |
| Androgen receptor binding | + | 0.7327 | 73.27% |
| Thyroid receptor binding | + | 0.6849 | 68.49% |
| Glucocorticoid receptor binding | + | 0.8318 | 83.18% |
| Aromatase binding | + | 0.7486 | 74.86% |
| PPAR gamma | + | 0.6215 | 62.15% |
| Honey bee toxicity | - | 0.8385 | 83.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.36% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 92.11% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.81% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.25% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.08% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.00% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.45% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.92% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.81% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.64% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.34% | 93.40% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.38% | 92.98% |
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 | 163085122 |
| LOTUS | LTS0018894 |
| wikiData | Q105351612 |