10-Hydroxy-6-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione
| Internal ID | 747f82ee-d482-4e41-99cb-60b2c9a713ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 10-hydroxy-6-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O4/c1-18(2)19(3)16-23(32)20(4)21-10-12-30(9)26(34)22-17-24-27(5,6)25(33)11-13-29(24,8)31(22,35)15-14-28(21,30)7/h18,20-24,32,35H,3,10-17H2,1-2,4-9H3 |
| InChI Key | TYWVGHJFBRRSAC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O4 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-6-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/323b5d90-8340-11ee-93c3-25245e7cb3f5.jpg "2D Structure of 10-Hydroxy-6-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.5180 | 51.80% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7103 | 71.03% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.8371 | 83.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6761 | 67.61% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5762 | 57.62% |
| CYP3A4 substrate | + | 0.6191 | 61.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8029 | 80.29% |
| CYP3A4 inhibition | - | 0.7569 | 75.69% |
| CYP2C9 inhibition | - | 0.7282 | 72.82% |
| CYP2C19 inhibition | - | 0.8402 | 84.02% |
| CYP2D6 inhibition | - | 0.9524 | 95.24% |
| CYP1A2 inhibition | - | 0.8572 | 85.72% |
| CYP2C8 inhibition | + | 0.4673 | 46.73% |
| CYP inhibitory promiscuity | - | 0.9090 | 90.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6599 | 65.99% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9300 | 93.00% |
| Skin irritation | + | 0.5889 | 58.89% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5724 | 57.24% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6640 | 66.40% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.5154 | 51.54% |
| Estrogen receptor binding | + | 0.6884 | 68.84% |
| Androgen receptor binding | + | 0.7668 | 76.68% |
| Thyroid receptor binding | + | 0.6781 | 67.81% |
| Glucocorticoid receptor binding | + | 0.8018 | 80.18% |
| Aromatase binding | + | 0.6514 | 65.14% |
| PPAR gamma | + | 0.5776 | 57.76% |
| Honey bee toxicity | - | 0.7908 | 79.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 98.49% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.98% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.57% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.48% | 92.62% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.29% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.02% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 82.52% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.21% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.62% | 93.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.55% | 98.33% |
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 | 163065527 |
| LOTUS | LTS0191073 |
| wikiData | Q104197965 |