(1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol
| Internal ID | 0e27d891-6bf3-40e5-b1bb-15233a701fc8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol |
| SMILES (Canonical) | CC1=CCCC2(C(O2)CCC(=CC3C4(CC1)C(O4)(C(O3)O)C)C)C |
| SMILES (Isomeric) | CC1=CCC[C@@]2([C@@H](O2)CC/C(=C/[C@H]3[C@@]4(CC1)[C@](O4)([C@@H](O3)O)C)/C)C |
| InChI | InChI=1S/C20H30O4/c1-13-6-5-10-18(3)15(23-18)8-7-14(2)12-16-20(11-9-13)19(4,24-20)17(21)22-16/h6,12,15-17,21H,5,7-11H2,1-4H3/b13-6?,14-12+/t15-,16-,17+,18+,19+,20-/m0/s1 |
| InChI Key | NPQGFYMXLKPQTD-PQOCLOGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 54.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol](https://plantaedb.com/storage/docs/compounds/2023/11/089d6110-82c8-11ee-b32c-8f2fb80a67ab.jpg "2D Structure of (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9516 | 95.16% |
| Caco-2 | + | 0.6380 | 63.80% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6072 | 60.72% |
| OATP2B1 inhibitior | - | 0.8639 | 86.39% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5944 | 59.44% |
| P-glycoprotein inhibitior | - | 0.8065 | 80.65% |
| P-glycoprotein substrate | - | 0.7273 | 72.73% |
| CYP3A4 substrate | + | 0.6110 | 61.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8167 | 81.67% |
| CYP3A4 inhibition | - | 0.8668 | 86.68% |
| CYP2C9 inhibition | - | 0.9014 | 90.14% |
| CYP2C19 inhibition | - | 0.8848 | 88.48% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | + | 0.5955 | 59.55% |
| CYP2C8 inhibition | + | 0.4779 | 47.79% |
| CYP inhibitory promiscuity | - | 0.9328 | 93.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5061 | 50.61% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | + | 0.5291 | 52.91% |
| Skin corrosion | - | 0.8874 | 88.74% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5936 | 59.36% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5786 | 57.86% |
| skin sensitisation | - | 0.7890 | 78.90% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5287 | 52.87% |
| Acute Oral Toxicity (c) | III | 0.4439 | 44.39% |
| Estrogen receptor binding | + | 0.8063 | 80.63% |
| Androgen receptor binding | + | 0.6329 | 63.29% |
| Thyroid receptor binding | + | 0.6456 | 64.56% |
| Glucocorticoid receptor binding | + | 0.7292 | 72.92% |
| Aromatase binding | + | 0.6497 | 64.97% |
| PPAR gamma | + | 0.6739 | 67.39% |
| Honey bee toxicity | - | 0.8197 | 81.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9367 | 93.67% |
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 | 94.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.45% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.20% | 89.63% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.97% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.34% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.71% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.61% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.57% | 91.49% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.09% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.50% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.35% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.89% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.33% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.39% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.94% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.56% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162882286 |
| LOTUS | LTS0262209 |
| wikiData | Q105183315 |