17-(5,6-Dimethylhept-3-en-2-yl)-3,9,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
| Internal ID | dca7042a-459b-42b4-b226-9f20ca029996 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-3,9,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-10-12-27(31)24-23(30)16-20-15-21(29)9-11-25(20,5)28(24,32)14-13-26(22,27)6/h7-8,17-22,24,29,31-32H,9-16H2,1-6H3 |
| InChI Key | HYGBHWPLEUKJIK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O4 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-3,9,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/87a43590-847a-11ee-a7d0-a13882665d35.jpg "2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-3,9,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6875 | 68.75% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8400 | 84.00% |
| OATP1B3 inhibitior | + | 0.8852 | 88.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.7870 | 78.70% |
| P-glycoprotein inhibitior | - | 0.5933 | 59.33% |
| P-glycoprotein substrate | - | 0.5706 | 57.06% |
| CYP3A4 substrate | + | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | - | 0.7499 | 74.99% |
| CYP2C9 inhibition | - | 0.8157 | 81.57% |
| CYP2C19 inhibition | - | 0.8731 | 87.31% |
| CYP2D6 inhibition | - | 0.9657 | 96.57% |
| CYP1A2 inhibition | - | 0.7427 | 74.27% |
| CYP2C8 inhibition | - | 0.7336 | 73.36% |
| CYP inhibitory promiscuity | - | 0.9077 | 90.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6344 | 63.44% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | + | 0.6581 | 65.81% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4923 | 49.23% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5122 | 51.22% |
| skin sensitisation | - | 0.7055 | 70.55% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6412 | 64.12% |
| Acute Oral Toxicity (c) | I | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.8407 | 84.07% |
| Androgen receptor binding | + | 0.7310 | 73.10% |
| Thyroid receptor binding | + | 0.6096 | 60.96% |
| Glucocorticoid receptor binding | + | 0.7432 | 74.32% |
| Aromatase binding | + | 0.6646 | 66.46% |
| PPAR gamma | + | 0.5234 | 52.34% |
| Honey bee toxicity | - | 0.7749 | 77.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 94.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.40% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.80% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.61% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.04% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.03% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.91% | 92.88% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.84% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.85% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.72% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.16% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.18% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.75% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814755 |
| LOTUS | LTS0139600 |
| wikiData | Q104168514 |