17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,4,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | 4ba3c387-ee9c-4bba-b49c-0e4b37ca8116 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,4,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h10,12,18,20-23,27,32H,3,9,11,13-17H2,1-2,4-8H3 |
| InChI Key | NNWAYAOFBKDQIA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,4,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1c649b10-8587-11ee-bdc7-85d39a42c1c7.jpg "2D Structure of 17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,4,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7550 | 75.50% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6262 | 62.62% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7308 | 73.08% |
| P-glycoprotein inhibitior | - | 0.4559 | 45.59% |
| P-glycoprotein substrate | - | 0.6203 | 62.03% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | - | 0.8204 | 82.04% |
| CYP2D6 substrate | - | 0.8004 | 80.04% |
| CYP3A4 inhibition | - | 0.8678 | 86.78% |
| CYP2C9 inhibition | - | 0.9043 | 90.43% |
| CYP2C19 inhibition | - | 0.7486 | 74.86% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.8935 | 89.35% |
| CYP2C8 inhibition | + | 0.4736 | 47.36% |
| CYP inhibitory promiscuity | - | 0.7365 | 73.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6044 | 60.44% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9537 | 95.37% |
| Skin irritation | + | 0.6542 | 65.42% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.7544 | 75.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5824 | 58.24% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6224 | 62.24% |
| Acute Oral Toxicity (c) | III | 0.8613 | 86.13% |
| Estrogen receptor binding | + | 0.7464 | 74.64% |
| Androgen receptor binding | + | 0.7226 | 72.26% |
| Thyroid receptor binding | + | 0.7764 | 77.64% |
| Glucocorticoid receptor binding | + | 0.7949 | 79.49% |
| Aromatase binding | + | 0.6013 | 60.13% |
| PPAR gamma | + | 0.5837 | 58.37% |
| Honey bee toxicity | - | 0.7829 | 78.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 99.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.16% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.52% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.51% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.82% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.46% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.09% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.96% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.64% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162848586 |
| LOTUS | LTS0264744 |
| wikiData | Q104179814 |