17-(3,7-Dihydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 57511059-b9b7-43b9-91ab-39929267cf30 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-(3,7-dihydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(CC=C(C)CO)O |
| SMILES (Isomeric) | CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(CC=C(C)CO)O |
| InChI | InChI=1S/C30H48O3/c1-19(18-31)8-10-24(32)20(2)21-12-16-30(7)23-9-11-25-27(3,4)26(33)14-15-28(25,5)22(23)13-17-29(21,30)6/h8,20-21,24-25,31-32H,9-18H2,1-7H3 |
| InChI Key | GEDRJURLYBVEGS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(3,7-Dihydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/a4619820-86fe-11ee-aab6-2be7e332beb9.jpg "2D Structure of 17-(3,7-Dihydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.5521 | 55.21% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7672 | 76.72% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8315 | 83.15% |
| OATP1B3 inhibitior | + | 0.9715 | 97.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6962 | 69.62% |
| BSEP inhibitior | + | 0.8276 | 82.76% |
| P-glycoprotein inhibitior | - | 0.4742 | 47.42% |
| P-glycoprotein substrate | - | 0.6488 | 64.88% |
| CYP3A4 substrate | + | 0.6397 | 63.97% |
| CYP2C9 substrate | - | 0.8407 | 84.07% |
| CYP2D6 substrate | - | 0.7921 | 79.21% |
| CYP3A4 inhibition | - | 0.8578 | 85.78% |
| CYP2C9 inhibition | - | 0.8829 | 88.29% |
| CYP2C19 inhibition | - | 0.9352 | 93.52% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.9132 | 91.32% |
| CYP2C8 inhibition | + | 0.4940 | 49.40% |
| CYP inhibitory promiscuity | - | 0.7151 | 71.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6159 | 61.59% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | + | 0.5613 | 56.13% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7182 | 71.82% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7456 | 74.56% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4684 | 46.84% |
| Acute Oral Toxicity (c) | III | 0.8538 | 85.38% |
| Estrogen receptor binding | + | 0.7537 | 75.37% |
| Androgen receptor binding | + | 0.7397 | 73.97% |
| Thyroid receptor binding | + | 0.7359 | 73.59% |
| Glucocorticoid receptor binding | + | 0.8211 | 82.11% |
| Aromatase binding | + | 0.7395 | 73.95% |
| PPAR gamma | + | 0.6597 | 65.97% |
| Honey bee toxicity | - | 0.8126 | 81.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.26% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.93% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.40% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.24% | 97.25% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.21% | 91.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.65% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.33% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.26% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.15% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.74% | 98.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.43% | 85.14% |
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 | 163038264 |
| LOTUS | LTS0266461 |
| wikiData | Q104167083 |