(1S,4S,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
| Internal ID | 0aee8379-af29-4311-918e-ef61d9e55e93 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,4S,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(C)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)[C@](C4)(C)O)(C)C |
| InChI | InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20+/m1/s1 |
| InChI Key | FZSRMADKTOBCNT-LZHQGQFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4S,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol](https://plantaedb.com/storage/docs/compounds/2023/07/1s4s9s10s13r14r-55914-tetramethyltetracyclo11210110049hexadecan-14-ol.jpg "2D Structure of (1S,4S,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7104 | 71.04% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5794 | 57.94% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9336 | 93.36% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7327 | 73.27% |
| P-glycoprotein inhibitior | - | 0.8761 | 87.61% |
| P-glycoprotein substrate | - | 0.8592 | 85.92% |
| CYP3A4 substrate | + | 0.5991 | 59.91% |
| CYP2C9 substrate | + | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7496 | 74.96% |
| CYP3A4 inhibition | - | 0.9467 | 94.67% |
| CYP2C9 inhibition | - | 0.5750 | 57.50% |
| CYP2C19 inhibition | - | 0.7428 | 74.28% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.5957 | 59.57% |
| CYP2C8 inhibition | - | 0.7500 | 75.00% |
| CYP inhibitory promiscuity | - | 0.9380 | 93.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6408 | 64.08% |
| Eye corrosion | - | 0.9608 | 96.08% |
| Eye irritation | - | 0.6417 | 64.17% |
| Skin irritation | + | 0.6374 | 63.74% |
| Skin corrosion | - | 0.8943 | 89.43% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6166 | 61.66% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | + | 0.5492 | 54.92% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6368 | 63.68% |
| Acute Oral Toxicity (c) | III | 0.8474 | 84.74% |
| Estrogen receptor binding | + | 0.8267 | 82.67% |
| Androgen receptor binding | - | 0.5249 | 52.49% |
| Thyroid receptor binding | + | 0.6241 | 62.41% |
| Glucocorticoid receptor binding | + | 0.6392 | 63.92% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7431 | 74.31% |
| Honey bee toxicity | - | 0.8770 | 87.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9300 | 93.00% |
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 | 97.69% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.12% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.80% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 83.33% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.49% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.36% | 82.69% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.06% | 99.29% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.04% | 95.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.74% | 98.10% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.51% | 91.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.48% | 96.61% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.32% | 98.99% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.67% | 88.81% |
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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| PubChem | 101306763 |
| NPASS | NPC218359 |
| LOTUS | LTS0251461 |
| wikiData | Q105005157 |