6,11-Dihydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
| Internal ID | c6ffa74f-ae7c-4bdf-a8cf-8ba65eb16689 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | 6,11-dihydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O3/c1-15(2)16(3)18-12-19(18)17(4)21-10-11-22-20-13-24(30)23-8-7-9-26(32)29(23,6)27(20)25(31)14-28(21,22)5/h7-9,15-22,24-25,27,30-31H,10-14H2,1-6H3 |
| InChI Key | PHSZAZSSTVAOCG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O3 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6,11-Dihydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2ed6fc40-86ac-11ee-90a5-390a6e427a59.jpg "2D Structure of 6,11-Dihydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6378 | 63.78% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7524 | 75.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8864 | 88.64% |
| OATP1B3 inhibitior | + | 0.9785 | 97.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6683 | 66.83% |
| P-glycoprotein inhibitior | - | 0.5471 | 54.71% |
| P-glycoprotein substrate | + | 0.5052 | 50.52% |
| CYP3A4 substrate | + | 0.7163 | 71.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8584 | 85.84% |
| CYP2C9 inhibition | - | 0.8574 | 85.74% |
| CYP2C19 inhibition | - | 0.8896 | 88.96% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.8319 | 83.19% |
| CYP2C8 inhibition | - | 0.6317 | 63.17% |
| CYP inhibitory promiscuity | - | 0.7370 | 73.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5287 | 52.87% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | + | 0.6564 | 65.64% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.7598 | 75.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5507 | 55.07% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7405 | 74.05% |
| Acute Oral Toxicity (c) | III | 0.6971 | 69.71% |
| Estrogen receptor binding | + | 0.8136 | 81.36% |
| Androgen receptor binding | + | 0.7383 | 73.83% |
| Thyroid receptor binding | + | 0.6838 | 68.38% |
| Glucocorticoid receptor binding | + | 0.6148 | 61.48% |
| Aromatase binding | + | 0.6272 | 62.72% |
| PPAR gamma | + | 0.6075 | 60.75% |
| Honey bee toxicity | - | 0.6892 | 68.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.17% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.93% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.22% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.90% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.74% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.46% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.24% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.30% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.91% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.24% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.60% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.57% | 90.71% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.70% | 92.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.92% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.32% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.21% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73314268 |
| LOTUS | LTS0009696 |
| wikiData | Q105209193 |