(4aalpha,8abeta)-8beta-[(2,6,6-Trimethyl-5beta-chlorotetrahydro-2H-pyran)-2alpha-yl]-1alpha,5alpha-diisocyano-2,5-dimethyldecahydronaphthalen-2beta-ol
| Internal ID | 8f4f2a55-b397-401d-a140-9fb305d99227 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | (1S,2S,4aR,5R,8R,8aR)-8-[(2S,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,5-diisocyano-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33ClN2O2/c1-19(2)16(23)10-13-22(5,27-19)15-8-11-20(3,25-7)14-9-12-21(4,26)18(24-6)17(14)15/h14-18,26H,8-13H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m1/s1 |
| InChI Key | ULUHGZAAPMJKNO-CGYKTZFGSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C22H33ClN2O2 |
| Molecular Weight | 393.00 g/mol |
| Exact Mass | 392.2230560 g/mol |
| Topological Polar Surface Area (TPSA) | 38.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| C17004 |
| (1S,2S,4aR,5R,8R,8aR)-8-[(2S,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,5-diisocyano-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol |
![2D Structure of (4aalpha,8abeta)-8beta-[(2,6,6-Trimethyl-5beta-chlorotetrahydro-2H-pyran)-2alpha-yl]-1alpha,5alpha-diisocyano-2,5-dimethyldecahydronaphthalen-2beta-ol](https://plantaedb.com/storage/docs/compounds/2023/11/fb3e3ee0-7edc-11ee-a915-557554fbf5c0.jpg "2D Structure of (4aalpha,8abeta)-8beta-[(2,6,6-Trimethyl-5beta-chlorotetrahydro-2H-pyran)-2alpha-yl]-1alpha,5alpha-diisocyano-2,5-dimethyldecahydronaphthalen-2beta-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.5398 | 53.98% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4947 | 49.47% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.4711 | 47.11% |
| P-glycoprotein inhibitior | - | 0.6355 | 63.55% |
| P-glycoprotein substrate | - | 0.7510 | 75.10% |
| CYP3A4 substrate | + | 0.6598 | 65.98% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8169 | 81.69% |
| CYP3A4 inhibition | - | 0.9358 | 93.58% |
| CYP2C9 inhibition | - | 0.7714 | 77.14% |
| CYP2C19 inhibition | - | 0.6181 | 61.81% |
| CYP2D6 inhibition | - | 0.8525 | 85.25% |
| CYP1A2 inhibition | - | 0.8130 | 81.30% |
| CYP2C8 inhibition | + | 0.5071 | 50.71% |
| CYP inhibitory promiscuity | - | 0.8220 | 82.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6157 | 61.57% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | - | 0.7189 | 71.89% |
| Skin corrosion | - | 0.8816 | 88.16% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5780 | 57.80% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6158 | 61.58% |
| skin sensitisation | - | 0.7913 | 79.13% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7597 | 75.97% |
| Acute Oral Toxicity (c) | III | 0.5390 | 53.90% |
| Estrogen receptor binding | + | 0.7819 | 78.19% |
| Androgen receptor binding | + | 0.5771 | 57.71% |
| Thyroid receptor binding | + | 0.7238 | 72.38% |
| Glucocorticoid receptor binding | + | 0.8071 | 80.71% |
| Aromatase binding | + | 0.7138 | 71.38% |
| PPAR gamma | + | 0.6842 | 68.42% |
| Honey bee toxicity | - | 0.6983 | 69.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8225 | 82.25% |
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 | 95.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.69% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.33% | 89.05% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.20% | 98.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.83% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.38% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.09% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.78% | 95.93% |
| CHEMBL204 | P00734 | Thrombin | 81.46% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.89% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.38% | 97.47% |
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 | 15818234 |
| LOTUS | LTS0037986 |
| wikiData | Q104396632 |