6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13,15-triol
| Internal ID | 6c0d418d-5211-4a57-9900-2edf19da8402 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13,15-triol |
| SMILES (Canonical) | CC12CCC(C(C1CCC3C24CC(C3)C(CC4O)(CO)O)(C)CO)O |
| SMILES (Isomeric) | CC12CCC(C(C1CCC3C24CC(C3)C(CC4O)(CO)O)(C)CO)O |
| InChI | InChI=1S/C20H34O5/c1-17(10-21)14-4-3-12-7-13-8-20(12,16(24)9-19(13,25)11-22)18(14,2)6-5-15(17)23/h12-16,21-25H,3-11H2,1-2H3 |
| InChI Key | VEELXDNFXXZEBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O5 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/613-bishydroxymethyl-26-dimethyltetracyclo10310110027hexadecane-51315-triol.jpg "2D Structure of 6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13,15-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8887 | 88.87% |
| Caco-2 | - | 0.5266 | 52.66% |
| Blood Brain Barrier | + | 0.6457 | 64.57% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4961 | 49.61% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9355 | 93.55% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7642 | 76.42% |
| BSEP inhibitior | - | 0.7019 | 70.19% |
| P-glycoprotein inhibitior | - | 0.8944 | 89.44% |
| P-glycoprotein substrate | - | 0.6997 | 69.97% |
| CYP3A4 substrate | + | 0.6774 | 67.74% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7662 | 76.62% |
| CYP3A4 inhibition | - | 0.9341 | 93.41% |
| CYP2C9 inhibition | - | 0.8076 | 80.76% |
| CYP2C19 inhibition | - | 0.7568 | 75.68% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.7921 | 79.21% |
| CYP2C8 inhibition | - | 0.6074 | 60.74% |
| CYP inhibitory promiscuity | - | 0.9676 | 96.76% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7188 | 71.88% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | - | 0.6490 | 64.90% |
| Skin corrosion | - | 0.9524 | 95.24% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8925 | 89.25% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7514 | 75.14% |
| Acute Oral Toxicity (c) | III | 0.5732 | 57.32% |
| Estrogen receptor binding | + | 0.8530 | 85.30% |
| Androgen receptor binding | + | 0.5882 | 58.82% |
| Thyroid receptor binding | + | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | + | 0.7577 | 75.77% |
| Aromatase binding | + | 0.7304 | 73.04% |
| PPAR gamma | - | 0.6234 | 62.34% |
| Honey bee toxicity | - | 0.8367 | 83.67% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8617 | 86.17% |
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 | 94.69% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.55% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.47% | 92.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.39% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.41% | 94.62% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.30% | 87.16% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.85% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.54% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.45% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.15% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.19% | 90.17% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.76% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.98% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.47% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.11% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.11% | 97.79% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.65% | 98.46% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.43% | 95.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814160 |
| LOTUS | LTS0187294 |
| wikiData | Q104199279 |