5,13-Dihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-13-carboxylic acid
| Internal ID | 36c674bd-3535-4a65-8a94-8cff9f95d71c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | 5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-13-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-17(11-21)14-4-3-12-9-13-10-19(12,7-8-20(13,25)16(23)24)18(14,2)6-5-15(17)22/h3,13-15,21-22,25H,4-11H2,1-2H3,(H,23,24) |
| InChI Key | VZCNFBDSJFYVOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5,13-Dihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-13-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0b754e30-85bc-11ee-9c97-815fd3f11680.jpg "2D Structure of 5,13-Dihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-13-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9635 | 96.35% |
| Caco-2 | + | 0.6419 | 64.19% |
| Blood Brain Barrier | + | 0.5891 | 58.91% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7988 | 79.88% |
| OATP2B1 inhibitior | - | 0.8657 | 86.57% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.8499 | 84.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6390 | 63.90% |
| BSEP inhibitior | - | 0.4642 | 46.42% |
| P-glycoprotein inhibitior | - | 0.8958 | 89.58% |
| P-glycoprotein substrate | - | 0.6511 | 65.11% |
| CYP3A4 substrate | + | 0.6376 | 63.76% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.9549 | 95.49% |
| CYP2C9 inhibition | - | 0.8424 | 84.24% |
| CYP2C19 inhibition | - | 0.8731 | 87.31% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.8913 | 89.13% |
| CYP2C8 inhibition | - | 0.6234 | 62.34% |
| CYP inhibitory promiscuity | - | 0.9500 | 95.00% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7169 | 71.69% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | + | 0.5458 | 54.58% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6966 | 69.66% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5524 | 55.24% |
| skin sensitisation | - | 0.9107 | 91.07% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5813 | 58.13% |
| Acute Oral Toxicity (c) | III | 0.6742 | 67.42% |
| Estrogen receptor binding | + | 0.7779 | 77.79% |
| Androgen receptor binding | + | 0.6568 | 65.68% |
| Thyroid receptor binding | + | 0.7169 | 71.69% |
| Glucocorticoid receptor binding | + | 0.7829 | 78.29% |
| Aromatase binding | + | 0.7844 | 78.44% |
| PPAR gamma | - | 0.5617 | 56.17% |
| Honey bee toxicity | - | 0.8992 | 89.92% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.84% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.45% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.55% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.47% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.69% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.05% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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 | 162814138 |
| LOTUS | LTS0259922 |
| wikiData | Q104200017 |