8a,14a-bis(hydroxymethyl)-4,4a,6a,6b,11,11-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
| Internal ID | c92997e1-d992-4566-88ab-3832e39e62b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 8a,14a-bis(hydroxymethyl)-4,4a,6a,6b,11,11-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O3/c1-20-21(33)7-8-22-26(20,4)10-9-23-27(5)12-15-29(18-31)14-11-25(2,3)17-24(29)28(27,6)13-16-30(22,23)19-32/h20,22-24,31-32H,7-19H2,1-6H3 |
| InChI Key | AWMRHFLVHKGHMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.5666 | 56.66% |
| Blood Brain Barrier | + | 0.7385 | 73.85% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8600 | 86.00% |
| OATP2B1 inhibitior | - | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5605 | 56.05% |
| BSEP inhibitior | + | 0.8750 | 87.50% |
| P-glycoprotein inhibitior | - | 0.7763 | 77.63% |
| P-glycoprotein substrate | - | 0.7751 | 77.51% |
| CYP3A4 substrate | + | 0.6655 | 66.55% |
| CYP2C9 substrate | - | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | - | 0.8186 | 81.86% |
| CYP2C9 inhibition | - | 0.7514 | 75.14% |
| CYP2C19 inhibition | - | 0.8932 | 89.32% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.7891 | 78.91% |
| CYP2C8 inhibition | - | 0.7651 | 76.51% |
| CYP inhibitory promiscuity | - | 0.9168 | 91.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6836 | 68.36% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.7924 | 79.24% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6428 | 64.28% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6676 | 66.76% |
| skin sensitisation | - | 0.7532 | 75.32% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5634 | 56.34% |
| Acute Oral Toxicity (c) | III | 0.7314 | 73.14% |
| Estrogen receptor binding | + | 0.7364 | 73.64% |
| Androgen receptor binding | + | 0.6695 | 66.95% |
| Thyroid receptor binding | + | 0.6258 | 62.58% |
| Glucocorticoid receptor binding | + | 0.7344 | 73.44% |
| Aromatase binding | + | 0.6756 | 67.56% |
| PPAR gamma | + | 0.5549 | 55.49% |
| Honey bee toxicity | - | 0.8221 | 82.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9507 | 95.07% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.40% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.29% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.53% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.28% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.95% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.02% | 82.69% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.61% | 91.23% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.60% | 86.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.59% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162906355 |
| LOTUS | LTS0041797 |
| wikiData | Q104920136 |