6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-3-ene-2,5-diol
| Internal ID | 6539bcd9-5926-4b1f-927f-90eb74807bb1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-3-ene-2,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-19(23(31)13-15-26(2,3)33)20-11-17-30(8)22-9-10-24-27(4,5)25(32)14-16-28(24,6)21(22)12-18-29(20,30)7/h9,12-13,15,19-20,23-25,31-33H,10-11,14,16-18H2,1-8H3 |
| InChI Key | ODDPCFPKYKNPDA-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) | 60.70 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-3-ene-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/85fcd200-7fc3-11ee-a070-e5bbfc9b0f4a.jpg "2D Structure of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-3-ene-2,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5521 | 55.21% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6838 | 68.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9670 | 96.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9003 | 90.03% |
| P-glycoprotein inhibitior | - | 0.4870 | 48.70% |
| P-glycoprotein substrate | - | 0.6262 | 62.62% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | - | 0.8741 | 87.41% |
| CYP2C9 inhibition | - | 0.9130 | 91.30% |
| CYP2C19 inhibition | - | 0.8936 | 89.36% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.9024 | 90.24% |
| CYP2C8 inhibition | + | 0.5566 | 55.66% |
| CYP inhibitory promiscuity | - | 0.7172 | 71.72% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5463 | 54.63% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9442 | 94.42% |
| Skin irritation | + | 0.6084 | 60.84% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.8444 | 84.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4048 | 40.48% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.4728 | 47.28% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7984 | 79.84% |
| Acute Oral Toxicity (c) | III | 0.6265 | 62.65% |
| Estrogen receptor binding | + | 0.7799 | 77.99% |
| Androgen receptor binding | + | 0.6931 | 69.31% |
| Thyroid receptor binding | + | 0.7431 | 74.31% |
| Glucocorticoid receptor binding | + | 0.7444 | 74.44% |
| Aromatase binding | + | 0.6743 | 67.43% |
| PPAR gamma | + | 0.6104 | 61.04% |
| Honey bee toxicity | - | 0.7261 | 72.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 99.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.74% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.22% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.19% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.88% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.32% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.89% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.54% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.39% | 90.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.08% | 91.03% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.96% | 99.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.31% | 97.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.23% | 89.62% |
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 | 74397422 |
| LOTUS | LTS0249760 |
| wikiData | Q104193257 |