1,3,5,11-tetrahydroxy-10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | af89d610-d878-489b-94d5-fe21d9fda09b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | 1,3,5,11-tetrahydroxy-10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O5/c1-15(2)17(4)27(5)13-22(27)16(3)20-8-9-21-19-11-25(34)30(35)12-18(31)10-24(33)29(30,7)26(19)23(32)14-28(20,21)6/h15-24,26,31-33,35H,8-14H2,1-7H3 |
| InChI Key | UUWCPGDVNYWAAR-UHFFFAOYSA-N |
| Popularity | 0 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 | 5.00 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1,3,5,11-tetrahydroxy-10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/7c492ce0-80fc-11ee-833a-d780edb5031a.jpg "2D Structure of 1,3,5,11-tetrahydroxy-10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | - | 0.6811 | 68.11% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6858 | 68.58% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.5570 | 55.70% |
| P-glycoprotein inhibitior | - | 0.5889 | 58.89% |
| P-glycoprotein substrate | + | 0.6061 | 60.61% |
| CYP3A4 substrate | + | 0.6859 | 68.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7791 | 77.91% |
| CYP3A4 inhibition | - | 0.7285 | 72.85% |
| CYP2C9 inhibition | - | 0.6932 | 69.32% |
| CYP2C19 inhibition | - | 0.8086 | 80.86% |
| CYP2D6 inhibition | - | 0.9592 | 95.92% |
| CYP1A2 inhibition | - | 0.6185 | 61.85% |
| CYP2C8 inhibition | - | 0.6051 | 60.51% |
| CYP inhibitory promiscuity | - | 0.9435 | 94.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6654 | 66.54% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | + | 0.6123 | 61.23% |
| Skin corrosion | - | 0.9169 | 91.69% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4207 | 42.07% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5276 | 52.76% |
| skin sensitisation | - | 0.7652 | 76.52% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5963 | 59.63% |
| Acute Oral Toxicity (c) | III | 0.4176 | 41.76% |
| Estrogen receptor binding | + | 0.7188 | 71.88% |
| Androgen receptor binding | + | 0.7328 | 73.28% |
| Thyroid receptor binding | + | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | + | 0.6507 | 65.07% |
| Aromatase binding | + | 0.6127 | 61.27% |
| PPAR gamma | - | 0.5330 | 53.30% |
| Honey bee toxicity | - | 0.7389 | 73.89% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9608 | 96.08% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.20% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.54% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.19% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.23% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.68% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.15% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.56% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.23% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.42% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.68% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.34% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.99% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.05% | 93.03% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.96% | 98.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.35% | 92.94% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.78% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.46% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.90% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.61% | 93.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.06% | 83.10% |
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 | 73024514 |
| LOTUS | LTS0052776 |
| wikiData | Q105279629 |