15-Hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | a479e423-5f09-409e-863f-c18cb42dec35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O3/c1-19(2)9-8-10-20(18-31)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,20,23-24,26,31,33H,8,10,12,14-18H2,1-7H3 |
| InChI Key | KKEFNIPVRNZVIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 15-Hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/f7838100-857e-11ee-8d94-419c65bed13e.jpg "2D Structure of 15-Hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6703 | 67.03% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8291 | 82.91% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.7670 | 76.70% |
| BSEP inhibitior | + | 0.8965 | 89.65% |
| P-glycoprotein inhibitior | - | 0.4676 | 46.76% |
| P-glycoprotein substrate | - | 0.5408 | 54.08% |
| CYP3A4 substrate | + | 0.6512 | 65.12% |
| CYP2C9 substrate | - | 0.8246 | 82.46% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.8413 | 84.13% |
| CYP2C9 inhibition | - | 0.8661 | 86.61% |
| CYP2C19 inhibition | - | 0.9351 | 93.51% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.9368 | 93.68% |
| CYP2C8 inhibition | - | 0.6566 | 65.66% |
| CYP inhibitory promiscuity | - | 0.7354 | 73.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6239 | 62.39% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9589 | 95.89% |
| Skin irritation | - | 0.5112 | 51.12% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4319 | 43.19% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7147 | 71.47% |
| skin sensitisation | - | 0.7685 | 76.85% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4603 | 46.03% |
| Acute Oral Toxicity (c) | III | 0.7798 | 77.98% |
| Estrogen receptor binding | + | 0.7622 | 76.22% |
| Androgen receptor binding | + | 0.6964 | 69.64% |
| Thyroid receptor binding | + | 0.7191 | 71.91% |
| Glucocorticoid receptor binding | + | 0.7817 | 78.17% |
| Aromatase binding | + | 0.6695 | 66.95% |
| PPAR gamma | + | 0.5762 | 57.62% |
| Honey bee toxicity | - | 0.7584 | 75.84% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 96.71% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.04% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.34% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.96% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.09% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.98% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.37% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.44% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.35% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.14% | 85.30% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.94% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.93% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.73% | 89.34% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.72% | 95.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.22% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.05% | 100.00% |
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 | 162889067 |
| LOTUS | LTS0138528 |
| wikiData | Q105142157 |