1,3,5,6-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
| Internal ID | b824ae99-8803-4a9b-8822-2281b99eb776 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | 1,3,5,6-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2=O)CC(C4(C3(C(CC(C4)O)O)C)O)O |
| SMILES (Isomeric) | CC12CCC3C(C1CCC2=O)CC(C4(C3(C(CC(C4)O)O)C)O)O |
| InChI | InChI=1S/C19H30O5/c1-17-6-5-13-11(12(17)3-4-14(17)21)8-16(23)19(24)9-10(20)7-15(22)18(13,19)2/h10-13,15-16,20,22-24H,3-9H2,1-2H3 |
| InChI Key | ONHQGXIEYFYVDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,3,5,6-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/c81204b0-85d2-11ee-b96e-29e8782688eb.jpg "2D Structure of 1,3,5,6-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9621 | 96.21% |
| Caco-2 | - | 0.6886 | 68.86% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6786 | 67.86% |
| OATP2B1 inhibitior | - | 0.8659 | 86.59% |
| OATP1B1 inhibitior | + | 0.9633 | 96.33% |
| OATP1B3 inhibitior | + | 0.9623 | 96.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8608 | 86.08% |
| BSEP inhibitior | + | 0.6173 | 61.73% |
| P-glycoprotein inhibitior | - | 0.9057 | 90.57% |
| P-glycoprotein substrate | - | 0.7230 | 72.30% |
| CYP3A4 substrate | + | 0.6490 | 64.90% |
| CYP2C9 substrate | + | 0.5020 | 50.20% |
| CYP2D6 substrate | - | 0.8007 | 80.07% |
| CYP3A4 inhibition | - | 0.8322 | 83.22% |
| CYP2C9 inhibition | - | 0.8773 | 87.73% |
| CYP2C19 inhibition | - | 0.8714 | 87.14% |
| CYP2D6 inhibition | - | 0.9566 | 95.66% |
| CYP1A2 inhibition | - | 0.6836 | 68.36% |
| CYP2C8 inhibition | - | 0.6860 | 68.60% |
| CYP inhibitory promiscuity | - | 0.9799 | 97.99% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6210 | 62.10% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9807 | 98.07% |
| Skin irritation | + | 0.6223 | 62.23% |
| Skin corrosion | - | 0.8814 | 88.14% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7454 | 74.54% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5518 | 55.18% |
| skin sensitisation | - | 0.8209 | 82.09% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6422 | 64.22% |
| Acute Oral Toxicity (c) | III | 0.5278 | 52.78% |
| Estrogen receptor binding | + | 0.8872 | 88.72% |
| Androgen receptor binding | + | 0.7984 | 79.84% |
| Thyroid receptor binding | + | 0.7144 | 71.44% |
| Glucocorticoid receptor binding | + | 0.8643 | 86.43% |
| Aromatase binding | + | 0.7511 | 75.11% |
| PPAR gamma | - | 0.6142 | 61.42% |
| Honey bee toxicity | - | 0.8505 | 85.05% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9524 | 95.24% |
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 | 93.87% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.92% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.42% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.10% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.01% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.61% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.80% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.67% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.33% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.72% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.15% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.01% | 95.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73744382 |
| LOTUS | LTS0217444 |
| wikiData | Q105194684 |