Methyl 10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylate
| Internal ID | d7eb8ef6-1e1e-430e-a7b1-9bcc46e9ca0c |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | methyl 10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O5/c1-17-23-18(14-20(32)24(17)33)28(4)11-13-30(6)22-16-27(3,25(34)35-7)9-8-26(22,2)10-12-29(30,5)21(28)15-19(23)31/h14,21-22,32-33H,8-13,15-16H2,1-7H3 |
| InChI Key | JWRJXVVGUKGUAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O5 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | + | 0.5104 | 51.04% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8744 | 87.44% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7537 | 75.37% |
| P-glycoprotein inhibitior | + | 0.5959 | 59.59% |
| P-glycoprotein substrate | - | 0.6695 | 66.95% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | - | 0.7968 | 79.68% |
| CYP2C9 inhibition | - | 0.9390 | 93.90% |
| CYP2C19 inhibition | - | 0.9274 | 92.74% |
| CYP2D6 inhibition | - | 0.9556 | 95.56% |
| CYP1A2 inhibition | + | 0.5500 | 55.00% |
| CYP2C8 inhibition | + | 0.5488 | 54.88% |
| CYP inhibitory promiscuity | - | 0.9835 | 98.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8820 | 88.20% |
| Carcinogenicity (trinary) | Non-required | 0.6441 | 64.41% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.6419 | 64.19% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6530 | 65.30% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6705 | 67.05% |
| skin sensitisation | - | 0.9071 | 90.71% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6637 | 66.37% |
| Acute Oral Toxicity (c) | III | 0.5809 | 58.09% |
| Estrogen receptor binding | + | 0.8177 | 81.77% |
| Androgen receptor binding | + | 0.7400 | 74.00% |
| Thyroid receptor binding | + | 0.6161 | 61.61% |
| Glucocorticoid receptor binding | + | 0.8414 | 84.14% |
| Aromatase binding | + | 0.8676 | 86.76% |
| PPAR gamma | + | 0.6530 | 65.30% |
| Honey bee toxicity | - | 0.7748 | 77.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 99.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.70% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.37% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.35% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.09% | 91.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.09% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.79% | 96.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.09% | 82.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.77% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.54% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.59% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.06% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.95% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.49% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.39% | 99.15% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.97% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162899147 |
| LOTUS | LTS0202482 |
| wikiData | Q105136322 |