methyl 10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
| Internal ID | e270564e-3ef4-43de-854d-80053a8eb459 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | methyl 10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O4/c1-18-19-8-10-28(4)21(20(19)16-22(31)24(18)32)9-11-29(5)23-17-27(3,25(33)34-7)13-12-26(23,2)14-15-30(28,29)6/h8-10,16,23,31-32H,11-15,17H2,1-7H3 |
| InChI Key | ZNQFUVKAKSTVGH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O4 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.5454 | 54.54% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8199 | 81.99% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8921 | 89.21% |
| P-glycoprotein inhibitior | + | 0.7000 | 70.00% |
| P-glycoprotein substrate | - | 0.5130 | 51.30% |
| CYP3A4 substrate | + | 0.6872 | 68.72% |
| CYP2C9 substrate | - | 0.8083 | 80.83% |
| CYP2D6 substrate | - | 0.8075 | 80.75% |
| CYP3A4 inhibition | - | 0.8191 | 81.91% |
| CYP2C9 inhibition | - | 0.7455 | 74.55% |
| CYP2C19 inhibition | - | 0.6362 | 63.62% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | + | 0.6308 | 63.08% |
| CYP2C8 inhibition | + | 0.6238 | 62.38% |
| CYP inhibitory promiscuity | - | 0.8571 | 85.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9163 | 91.63% |
| Carcinogenicity (trinary) | Non-required | 0.5966 | 59.66% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.6374 | 63.74% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8322 | 83.22% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6039 | 60.39% |
| skin sensitisation | - | 0.7849 | 78.49% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8156 | 81.56% |
| Acute Oral Toxicity (c) | IV | 0.4458 | 44.58% |
| Estrogen receptor binding | + | 0.8712 | 87.12% |
| Androgen receptor binding | + | 0.7435 | 74.35% |
| Thyroid receptor binding | + | 0.7527 | 75.27% |
| Glucocorticoid receptor binding | + | 0.7773 | 77.73% |
| Aromatase binding | + | 0.9035 | 90.35% |
| PPAR gamma | + | 0.7663 | 76.63% |
| Honey bee toxicity | - | 0.8076 | 80.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5038 | 50.38% |
| 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 | 99.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.67% | 91.07% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 89.53% | 95.52% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.67% | 91.19% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.12% | 91.79% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.07% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.55% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.45% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.36% | 91.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.29% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.03% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.56% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.57% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.23% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.08% | 95.50% |
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 | 163084565 |
| LOTUS | LTS0012197 |
| wikiData | Q105380177 |