15-(3-Hydroxy-6-methylhepta-4,6-dien-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-5,6-diol
| Internal ID | c50aec3c-63b2-4f15-a8c1-386d6c365c43 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 15-(3-hydroxy-6-methylhepta-4,6-dien-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-5,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-18(2)8-9-21(31)19(3)20-12-13-28(7)24-11-10-23-26(4,5)25(33)22(32)16-30(23)17-29(24,30)15-14-27(20,28)6/h8-9,19-25,31-33H,1,10-17H2,2-7H3 |
| InChI Key | RIAXSTBVQKAQTH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-(3-Hydroxy-6-methylhepta-4,6-dien-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-5,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/b8cbf8e0-855e-11ee-88ec-dfc1575539e1.jpg "2D Structure of 15-(3-Hydroxy-6-methylhepta-4,6-dien-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-5,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.6442 | 64.42% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5815 | 58.15% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8796 | 87.96% |
| OATP1B3 inhibitior | + | 0.8964 | 89.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7234 | 72.34% |
| P-glycoprotein inhibitior | - | 0.6566 | 65.66% |
| P-glycoprotein substrate | - | 0.6302 | 63.02% |
| CYP3A4 substrate | + | 0.6381 | 63.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7644 | 76.44% |
| CYP3A4 inhibition | - | 0.7883 | 78.83% |
| CYP2C9 inhibition | - | 0.7300 | 73.00% |
| CYP2C19 inhibition | - | 0.6805 | 68.05% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8070 | 80.70% |
| CYP2C8 inhibition | - | 0.5740 | 57.40% |
| CYP inhibitory promiscuity | - | 0.8460 | 84.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6326 | 63.26% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9525 | 95.25% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7588 | 75.88% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6773 | 67.73% |
| skin sensitisation | - | 0.6198 | 61.98% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6419 | 64.19% |
| Acute Oral Toxicity (c) | III | 0.4933 | 49.33% |
| Estrogen receptor binding | + | 0.8110 | 81.10% |
| Androgen receptor binding | + | 0.6951 | 69.51% |
| Thyroid receptor binding | + | 0.6352 | 63.52% |
| Glucocorticoid receptor binding | + | 0.6457 | 64.57% |
| Aromatase binding | + | 0.7595 | 75.95% |
| PPAR gamma | + | 0.5676 | 56.76% |
| Honey bee toxicity | - | 0.7335 | 73.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 97.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.25% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.56% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.65% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.21% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.19% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.14% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.73% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.68% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.48% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.40% | 92.86% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.37% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.97% | 94.45% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.71% | 80.96% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.13% | 91.49% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.74% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.32% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.86% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.55% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.12% | 97.09% |
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 | 162888287 |
| LOTUS | LTS0140991 |
| wikiData | Q105236744 |