(1R,4S,9S,10S,13S,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
| Internal ID | 27110536-105d-49df-bd65-5ecc94d43030 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,4S,9S,10S,13S,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@](C4)(CO)O)(C)C |
| InChI | InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15-,16+,18-,19+,20+/m0/s1 |
| InChI Key | LCYWCTWYVKIBSA-LOBZHTCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4S,9S,10S,13S,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7beeff40-8584-11ee-9544-5d66684388c5.jpg "2D Structure of (1R,4S,9S,10S,13S,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.6554 | 65.54% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4940 | 49.40% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6792 | 67.92% |
| BSEP inhibitior | - | 0.6946 | 69.46% |
| P-glycoprotein inhibitior | - | 0.9100 | 91.00% |
| P-glycoprotein substrate | - | 0.8341 | 83.41% |
| CYP3A4 substrate | + | 0.6117 | 61.17% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.7763 | 77.63% |
| CYP3A4 inhibition | - | 0.9235 | 92.35% |
| CYP2C9 inhibition | - | 0.6955 | 69.55% |
| CYP2C19 inhibition | - | 0.7900 | 79.00% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.6289 | 62.89% |
| CYP2C8 inhibition | - | 0.7064 | 70.64% |
| CYP inhibitory promiscuity | - | 0.9262 | 92.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7227 | 72.27% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8392 | 83.92% |
| Skin irritation | - | 0.7026 | 70.26% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6516 | 65.16% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6726 | 67.26% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6636 | 66.36% |
| Acute Oral Toxicity (c) | III | 0.7579 | 75.79% |
| Estrogen receptor binding | + | 0.8232 | 82.32% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5862 | 58.62% |
| Glucocorticoid receptor binding | + | 0.7264 | 72.64% |
| Aromatase binding | + | 0.6122 | 61.22% |
| PPAR gamma | - | 0.7431 | 74.31% |
| Honey bee toxicity | - | 0.8967 | 89.67% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8251 | 82.51% |
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 | 98.19% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.82% | 96.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.16% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.51% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.62% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 84.63% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.61% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.67% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.13% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.44% | 95.93% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.23% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.26% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.67% | 91.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.39% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.19% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21155605 |
| LOTUS | LTS0181183 |
| wikiData | Q105150069 |