4a,6a,7-Trimethyl-1,2,3,4,4b,5,6,6b,7,8,9,10,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthrene-2,10a-diol
| Internal ID | 98469c66-f207-4d08-9bb2-e01b50687ed8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 16-hydroxysteroids |
| IUPAC Name | 4a,6a,7-trimethyl-1,2,3,4,4b,5,6,6b,7,8,9,10,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthrene-2,10a-diol |
| SMILES (Canonical) | CC1CCCC2(C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)O)C)C)O |
| SMILES (Isomeric) | CC1CCCC2(C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)O)C)C)O |
| InChI | InChI=1S/C24H38O2/c1-15-5-4-10-24(26)14-20-18-7-6-16-13-17(25)8-11-22(16,2)19(18)9-12-23(20,3)21(15)24/h6,15,17-21,25-26H,4-5,7-14H2,1-3H3 |
| InChI Key | JWJBVPQUZFTTKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O2 |
| Molecular Weight | 358.60 g/mol |
| Exact Mass | 358.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4a,6a,7-Trimethyl-1,2,3,4,4b,5,6,6b,7,8,9,10,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthrene-2,10a-diol](https://plantaedb.com/storage/docs/compounds/2023/11/cf2b5b00-7ed8-11ee-82f6-cd9ab6308a75.jpg "2D Structure of 4a,6a,7-Trimethyl-1,2,3,4,4b,5,6,6b,7,8,9,10,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthrene-2,10a-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6109 | 61.09% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4567 | 45.67% |
| OATP2B1 inhibitior | - | 0.8710 | 87.10% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.9731 | 97.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7178 | 71.78% |
| P-glycoprotein inhibitior | - | 0.8286 | 82.86% |
| P-glycoprotein substrate | - | 0.5359 | 53.59% |
| CYP3A4 substrate | + | 0.7065 | 70.65% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.7476 | 74.76% |
| CYP3A4 inhibition | - | 0.8538 | 85.38% |
| CYP2C9 inhibition | - | 0.8315 | 83.15% |
| CYP2C19 inhibition | - | 0.7453 | 74.53% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | - | 0.7461 | 74.61% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7741 | 77.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4681 | 46.81% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9870 | 98.70% |
| Skin irritation | + | 0.5386 | 53.86% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.8770 | 87.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6316 | 63.16% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5949 | 59.49% |
| skin sensitisation | - | 0.5291 | 52.91% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8600 | 86.00% |
| Acute Oral Toxicity (c) | III | 0.7941 | 79.41% |
| Estrogen receptor binding | + | 0.8789 | 87.89% |
| Androgen receptor binding | + | 0.7207 | 72.07% |
| Thyroid receptor binding | + | 0.6860 | 68.60% |
| Glucocorticoid receptor binding | + | 0.8577 | 85.77% |
| Aromatase binding | + | 0.6620 | 66.20% |
| PPAR gamma | - | 0.7127 | 71.27% |
| Honey bee toxicity | - | 0.8286 | 82.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.72% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.38% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.26% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.27% | 96.43% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.08% | 86.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.73% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.38% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.92% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.99% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051570 |
| LOTUS | LTS0228744 |
| wikiData | Q105136185 |