dimethyl 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylate
| Internal ID | 30e8421a-e88c-45b7-bffb-6aff8d21daf2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | dimethyl 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O5/c1-19-11-16-31(26(34)36-7)17-18-32(27(35)37-8)21(25(31)20(19)2)9-10-23-29(5)14-13-24(33)28(3,4)22(29)12-15-30(23,32)6/h9,19-20,22-25,33H,10-18H2,1-8H3 |
| InChI Key | KYBBLRBJABRIJC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8988 | 89.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9205 | 92.05% |
| OATP1B3 inhibitior | - | 0.3447 | 34.47% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.9512 | 95.12% |
| P-glycoprotein inhibitior | - | 0.4550 | 45.50% |
| P-glycoprotein substrate | - | 0.7630 | 76.30% |
| CYP3A4 substrate | + | 0.6945 | 69.45% |
| CYP2C9 substrate | - | 0.6346 | 63.46% |
| CYP2D6 substrate | - | 0.7958 | 79.58% |
| CYP3A4 inhibition | - | 0.7836 | 78.36% |
| CYP2C9 inhibition | - | 0.7889 | 78.89% |
| CYP2C19 inhibition | - | 0.8619 | 86.19% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.8088 | 80.88% |
| CYP2C8 inhibition | + | 0.5157 | 51.57% |
| CYP inhibitory promiscuity | - | 0.9498 | 94.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.6923 | 69.23% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | + | 0.5457 | 54.57% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3806 | 38.06% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5584 | 55.84% |
| skin sensitisation | - | 0.6520 | 65.20% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8496 | 84.96% |
| Acute Oral Toxicity (c) | III | 0.7311 | 73.11% |
| Estrogen receptor binding | + | 0.7291 | 72.91% |
| Androgen receptor binding | + | 0.7607 | 76.07% |
| Thyroid receptor binding | + | 0.6056 | 60.56% |
| Glucocorticoid receptor binding | + | 0.8495 | 84.95% |
| Aromatase binding | + | 0.7214 | 72.14% |
| PPAR gamma | + | 0.6118 | 61.18% |
| Honey bee toxicity | - | 0.7378 | 73.78% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.12% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.41% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.98% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.53% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.52% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.68% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.38% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.12% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.72% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.25% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.27% | 93.03% |
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 | 3663467 |
| LOTUS | LTS0227192 |
| wikiData | Q105147626 |