1,12-Dihydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid
| Internal ID | 45acafb4-ce1a-45e5-b253-f55cb3f85264 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | 1,12-dihydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O4/c1-13(2)16-9-10-22(5)17(16)12-24(29)19(20(22)26)14(3)8-11-23-15(4)6-7-18(23)25(23,24)21(27)28/h13-20,26,29H,6-12H2,1-5H3,(H,27,28) |
| InChI Key | UNEUBHPEGNVSJI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O4 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1,12-Dihydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a3f11d80-83ff-11ee-a100-8de7307e87a0.jpg "2D Structure of 1,12-Dihydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.5497 | 54.97% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6689 | 66.89% |
| OATP2B1 inhibitior | - | 0.8661 | 86.61% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.8954 | 89.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | - | 0.6172 | 61.72% |
| P-glycoprotein inhibitior | - | 0.7418 | 74.18% |
| P-glycoprotein substrate | - | 0.6339 | 63.39% |
| CYP3A4 substrate | + | 0.6601 | 66.01% |
| CYP2C9 substrate | - | 0.8233 | 82.33% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| CYP3A4 inhibition | - | 0.8127 | 81.27% |
| CYP2C9 inhibition | - | 0.6330 | 63.30% |
| CYP2C19 inhibition | - | 0.8464 | 84.64% |
| CYP2D6 inhibition | - | 0.9634 | 96.34% |
| CYP1A2 inhibition | - | 0.7090 | 70.90% |
| CYP2C8 inhibition | - | 0.7851 | 78.51% |
| CYP inhibitory promiscuity | - | 0.9613 | 96.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6901 | 69.01% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9415 | 94.15% |
| Skin irritation | + | 0.6001 | 60.01% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5096 | 50.96% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5806 | 58.06% |
| skin sensitisation | - | 0.7738 | 77.38% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8257 | 82.57% |
| Acute Oral Toxicity (c) | I | 0.4464 | 44.64% |
| Estrogen receptor binding | + | 0.8841 | 88.41% |
| Androgen receptor binding | + | 0.7611 | 76.11% |
| Thyroid receptor binding | + | 0.7535 | 75.35% |
| Glucocorticoid receptor binding | + | 0.7341 | 73.41% |
| Aromatase binding | + | 0.6595 | 65.95% |
| PPAR gamma | - | 0.5559 | 55.59% |
| Honey bee toxicity | - | 0.8202 | 82.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 | 96.47% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.91% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.64% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.78% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.54% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.00% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.59% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 86.99% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.21% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.13% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.61% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.46% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.05% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.34% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.25% | 97.50% |
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 | 162875292 |
| LOTUS | LTS0190339 |
| wikiData | Q104198391 |