4,4,10,13,14-pentamethyl-17-(6-methylhept-3-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 7f7a2f1e-a105-4847-92ee-07d5121162aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4,4,10,13,14-pentamethyl-17-(6-methylhept-3-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h9,11,20-22,25-26,31H,10,12-19H2,1-8H3 |
| InChI Key | BKLIAINBCQPSOV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 8.34 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4,4,10,13,14-pentamethyl-17-(6-methylhept-3-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/db4f5a50-86ed-11ee-b895-9d0ed7335aae.jpg "2D Structure of 4,4,10,13,14-pentamethyl-17-(6-methylhept-3-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7333 | 73.33% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4911 | 49.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8191 | 81.91% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8964 | 89.64% |
| P-glycoprotein inhibitior | - | 0.5184 | 51.84% |
| P-glycoprotein substrate | - | 0.7646 | 76.46% |
| CYP3A4 substrate | + | 0.6267 | 62.67% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.7681 | 76.81% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.9088 | 90.88% |
| CYP2C8 inhibition | - | 0.5814 | 58.14% |
| CYP inhibitory promiscuity | - | 0.5784 | 57.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5998 | 59.98% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | + | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7280 | 72.80% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7431 | 74.31% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.8289 | 82.89% |
| Androgen receptor binding | + | 0.7198 | 71.98% |
| Thyroid receptor binding | + | 0.7876 | 78.76% |
| Glucocorticoid receptor binding | + | 0.8252 | 82.52% |
| Aromatase binding | + | 0.6427 | 64.27% |
| PPAR gamma | + | 0.6570 | 65.70% |
| Honey bee toxicity | - | 0.8011 | 80.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 95.31% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.66% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.26% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.90% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.09% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.25% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.18% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.88% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.05% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.72% | 90.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.06% | 93.31% |
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 | 162991460 |
| LOTUS | LTS0206599 |
| wikiData | Q104937673 |