6-(3,11-Dihydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal
| Internal ID | 8fd001a4-7c07-460a-8f6f-d93354e1ac27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3,11-dihydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,17,19-20,22-24,33-34H,8,10-16H2,1-7H3 |
| InChI Key | VQGRARXMDOEPFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(3,11-Dihydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/35e308a0-81d9-11ee-bda6-7daf2d86acb4.jpg "2D Structure of 6-(3,11-Dihydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.5164 | 51.64% |
| Blood Brain Barrier | + | 0.6388 | 63.88% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8594 | 85.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.8680 | 86.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5218 | 52.18% |
| BSEP inhibitior | + | 0.9528 | 95.28% |
| P-glycoprotein inhibitior | + | 0.6113 | 61.13% |
| P-glycoprotein substrate | - | 0.5146 | 51.46% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 0.7636 | 76.36% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.7848 | 78.48% |
| CYP2C9 inhibition | - | 0.9172 | 91.72% |
| CYP2C19 inhibition | - | 0.9467 | 94.67% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.9608 | 96.08% |
| CYP2C8 inhibition | - | 0.7112 | 71.12% |
| CYP inhibitory promiscuity | - | 0.8193 | 81.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9508 | 95.08% |
| Skin irritation | + | 0.6653 | 66.53% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6444 | 64.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6545 | 65.45% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5895 | 58.95% |
| skin sensitisation | - | 0.6503 | 65.03% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6845 | 68.45% |
| Acute Oral Toxicity (c) | III | 0.6814 | 68.14% |
| Estrogen receptor binding | + | 0.7449 | 74.49% |
| Androgen receptor binding | + | 0.7349 | 73.49% |
| Thyroid receptor binding | + | 0.6627 | 66.27% |
| Glucocorticoid receptor binding | + | 0.8402 | 84.02% |
| Aromatase binding | + | 0.8061 | 80.61% |
| PPAR gamma | + | 0.5736 | 57.36% |
| Honey bee toxicity | - | 0.6437 | 64.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.08% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.28% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.11% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.99% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.86% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.83% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.58% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.75% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.42% | 95.92% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.73% | 92.78% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.34% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.28% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815008 |
| LOTUS | LTS0045533 |
| wikiData | Q104199687 |