17-(5,6-Dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one
| Internal ID | 1e9a88a2-0431-4c37-bf8f-020da3b5f9a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O5/c1-17(9-12-23(32)27(4,5)35)18-13-14-29(7)19-10-11-22-26(2,3)25(34)21(31)16-28(22,6)20(19)15-24(33)30(18,29)8/h17-18,21-23,25,31-32,34-35H,9-16H2,1-8H3 |
| InChI Key | DHYNMMKCYKLJKR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O5 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/89ec97b0-8631-11ee-95f4-8fe3a3108957.jpg "2D Structure of 17-(5,6-Dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.4947 | 49.47% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8310 | 83.10% |
| OATP2B1 inhibitior | - | 0.7199 | 71.99% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6487 | 64.87% |
| P-glycoprotein inhibitior | - | 0.5440 | 54.40% |
| P-glycoprotein substrate | - | 0.5505 | 55.05% |
| CYP3A4 substrate | + | 0.6705 | 67.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8133 | 81.33% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8690 | 86.90% |
| CYP2C19 inhibition | - | 0.8364 | 83.64% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | - | 0.9278 | 92.78% |
| CYP2C8 inhibition | - | 0.6695 | 66.95% |
| CYP inhibitory promiscuity | - | 0.8761 | 87.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6900 | 69.00% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | + | 0.6543 | 65.43% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.7532 | 75.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4302 | 43.02% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6218 | 62.18% |
| skin sensitisation | - | 0.7034 | 70.34% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5858 | 58.58% |
| Acute Oral Toxicity (c) | III | 0.5365 | 53.65% |
| Estrogen receptor binding | + | 0.7114 | 71.14% |
| Androgen receptor binding | + | 0.7136 | 71.36% |
| Thyroid receptor binding | + | 0.6187 | 61.87% |
| Glucocorticoid receptor binding | + | 0.7783 | 77.83% |
| Aromatase binding | + | 0.7304 | 73.04% |
| PPAR gamma | + | 0.5535 | 55.35% |
| Honey bee toxicity | - | 0.7829 | 78.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 99.53% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.50% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.48% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.93% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.80% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.86% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.36% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.34% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.32% | 97.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.51% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.37% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.37% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.66% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.17% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.08% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.92% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.90% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.49% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.14% | 93.04% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.34% | 95.00% |
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 | 162865348 |
| LOTUS | LTS0114743 |
| wikiData | Q104166404 |