methyl 10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate
| Internal ID | 984e1dac-9d2c-493c-bb74-9d1afc92d092 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate |
| SMILES (Canonical) | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(C(=O)C5)(C)C(=O)OC)C)C)C)C)O |
| SMILES (Isomeric) | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(C(=O)C5)(C)C(=O)OC)C)C)C)C)O |
| InChI | InChI=1S/C30H38O5/c1-17-18-8-9-21-27(3,19(18)14-20(31)24(17)33)11-13-30(6)22-15-28(4,25(34)35-7)23(32)16-26(22,2)10-12-29(21,30)5/h8-9,14,22,33H,10-13,15-16H2,1-7H3 |
| InChI Key | MTZSYUQVIKIBDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O5 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | - | 0.5365 | 53.65% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7870 | 78.70% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | + | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7521 | 75.21% |
| BSEP inhibitior | + | 0.9378 | 93.78% |
| P-glycoprotein inhibitior | + | 0.7605 | 76.05% |
| P-glycoprotein substrate | + | 0.5156 | 51.56% |
| CYP3A4 substrate | + | 0.6978 | 69.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9037 | 90.37% |
| CYP3A4 inhibition | - | 0.8254 | 82.54% |
| CYP2C9 inhibition | - | 0.9178 | 91.78% |
| CYP2C19 inhibition | - | 0.9334 | 93.34% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | - | 0.6649 | 66.49% |
| CYP2C8 inhibition | + | 0.5654 | 56.54% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9363 | 93.63% |
| Carcinogenicity (trinary) | Non-required | 0.6069 | 60.69% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9125 | 91.25% |
| Skin irritation | + | 0.5461 | 54.61% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8327 | 83.27% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6703 | 67.03% |
| skin sensitisation | - | 0.8093 | 80.93% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4956 | 49.56% |
| Estrogen receptor binding | + | 0.8199 | 81.99% |
| Androgen receptor binding | + | 0.7772 | 77.72% |
| Thyroid receptor binding | + | 0.7806 | 78.06% |
| Glucocorticoid receptor binding | + | 0.7921 | 79.21% |
| Aromatase binding | + | 0.8204 | 82.04% |
| PPAR gamma | + | 0.6868 | 68.68% |
| Honey bee toxicity | - | 0.7949 | 79.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 97.81% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.21% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.20% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.65% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.31% | 94.75% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.93% | 94.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.87% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.52% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.08% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.45% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.41% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.30% | 92.94% |
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 | 75579227 |
| LOTUS | LTS0235866 |
| wikiData | Q105172005 |