5-(Hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-ol
| Internal ID | 492d836b-ae67-476e-b912-96a51d8fa2cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-17-9-5-15-19(3)8-4-7-18(2,13-21)14(19)6-10-20(15,12-11-17)16(17)22/h11-12,14-16,21-22H,4-10,13H2,1-3H3 |
| InChI Key | TWJKOINBSAJCQA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-(Hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxymethyl-5913-trimethyltetracyclo11210110049hexadec-14-en-16-ol.jpg "2D Structure of 5-(Hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.7838 | 78.38% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4813 | 48.13% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | + | 0.8908 | 89.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6593 | 65.93% |
| BSEP inhibitior | + | 0.6502 | 65.02% |
| P-glycoprotein inhibitior | - | 0.8704 | 87.04% |
| P-glycoprotein substrate | - | 0.8534 | 85.34% |
| CYP3A4 substrate | + | 0.5700 | 57.00% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7520 | 75.20% |
| CYP3A4 inhibition | - | 0.7791 | 77.91% |
| CYP2C9 inhibition | - | 0.6215 | 62.15% |
| CYP2C19 inhibition | - | 0.6701 | 67.01% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | + | 0.5394 | 53.94% |
| CYP2C8 inhibition | - | 0.7617 | 76.17% |
| CYP inhibitory promiscuity | - | 0.6020 | 60.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6589 | 65.89% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9330 | 93.30% |
| Skin irritation | - | 0.7072 | 70.72% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5641 | 56.41% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | - | 0.7098 | 70.98% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8488 | 84.88% |
| Acute Oral Toxicity (c) | III | 0.7235 | 72.35% |
| Estrogen receptor binding | + | 0.7562 | 75.62% |
| Androgen receptor binding | + | 0.5498 | 54.98% |
| Thyroid receptor binding | + | 0.7090 | 70.90% |
| Glucocorticoid receptor binding | + | 0.7648 | 76.48% |
| Aromatase binding | + | 0.6083 | 60.83% |
| PPAR gamma | - | 0.6564 | 65.64% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 94.66% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.61% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.07% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.19% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.81% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.54% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.97% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.75% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.70% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.27% | 100.00% |
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 | 14355948 |
| LOTUS | LTS0164528 |
| wikiData | Q105265858 |