10,13-Dimethyl-17-(5-methylhept-3-en-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 565b3e29-d269-40f9-8ade-007c850ddf5d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 10,13-dimethyl-17-(5-methylhept-3-en-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CCC(C)C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C |
| SMILES (Isomeric) | CCC(C)C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C |
| InChI | InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-8,18-20,22-25H,6,9-17H2,1-5H3 |
| InChI Key | KQORTXDMJAMHQP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.45 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-17-(5-methylhept-3-en-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/cdb72840-805b-11ee-817f-2bcc32e5040f.jpg "2D Structure of 10,13-Dimethyl-17-(5-methylhept-3-en-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6282 | 62.82% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.3652 | 36.52% |
| OATP2B1 inhibitior | - | 0.8657 | 86.57% |
| OATP1B1 inhibitior | + | 0.8169 | 81.69% |
| OATP1B3 inhibitior | + | 0.9833 | 98.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8805 | 88.05% |
| P-glycoprotein inhibitior | + | 0.6812 | 68.12% |
| P-glycoprotein substrate | - | 0.6538 | 65.38% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.8821 | 88.21% |
| CYP2C9 inhibition | - | 0.8783 | 87.83% |
| CYP2C19 inhibition | - | 0.7841 | 78.41% |
| CYP2D6 inhibition | - | 0.9580 | 95.80% |
| CYP1A2 inhibition | - | 0.7908 | 79.08% |
| CYP2C8 inhibition | - | 0.7790 | 77.90% |
| CYP inhibitory promiscuity | - | 0.6708 | 67.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5789 | 57.89% |
| Eye corrosion | - | 0.9679 | 96.79% |
| Eye irritation | - | 0.9446 | 94.46% |
| Skin irritation | + | 0.5350 | 53.50% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7004 | 70.04% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5613 | 56.13% |
| skin sensitisation | + | 0.8261 | 82.61% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9129 | 91.29% |
| Acute Oral Toxicity (c) | III | 0.7355 | 73.55% |
| Estrogen receptor binding | + | 0.8922 | 89.22% |
| Androgen receptor binding | + | 0.8059 | 80.59% |
| Thyroid receptor binding | + | 0.6951 | 69.51% |
| Glucocorticoid receptor binding | + | 0.7785 | 77.85% |
| Aromatase binding | + | 0.5273 | 52.73% |
| PPAR gamma | + | 0.5786 | 57.86% |
| Honey bee toxicity | - | 0.6926 | 69.26% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 96.05% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.75% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.48% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.24% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.86% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.09% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.43% | 100.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.52% | 89.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.26% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.08% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.68% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 87.12% | 88.81% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.75% | 82.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.01% | 85.30% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.54% | 98.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.86% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.36% | 85.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.57% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.12% | 97.05% |
| CHEMBL204 | P00734 | Thrombin | 82.00% | 96.01% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.00% | 97.93% |
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 | 162966376 |
| LOTUS | LTS0028945 |
| wikiData | Q105144675 |