8-[5-(2-Chloropropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-2,5-bis(methylideneamino)-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ol
| Internal ID | 927b4b2e-c142-4214-beba-d49eb683253b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | 8-[5-(2-chloropropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-2,5-bis(methylideneamino)-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ol |
| SMILES (Canonical) | CC1(CCC(C2C1CCC(C2O)(C)N=C)C3(CCC(O3)C(C)(C)Cl)C)N=C |
| SMILES (Isomeric) | CC1(CCC(C2C1CCC(C2O)(C)N=C)C3(CCC(O3)C(C)(C)Cl)C)N=C |
| InChI | InChI=1S/C22H37ClN2O2/c1-19(2,23)16-10-13-22(5,27-16)15-9-11-20(3,24-6)14-8-12-21(4,25-7)18(26)17(14)15/h14-18,26H,6-13H2,1-5H3 |
| InChI Key | XWGXRXFYQSOFEO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H37ClN2O2 |
| Molecular Weight | 397.00 g/mol |
| Exact Mass | 396.2543561 g/mol |
| Topological Polar Surface Area (TPSA) | 54.20 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 8-[5-(2-Chloropropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-2,5-bis(methylideneamino)-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7aaab350-86e8-11ee-bb19-3786584afc69.jpg "2D Structure of 8-[5-(2-Chloropropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-2,5-bis(methylideneamino)-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.6014 | 60.14% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5953 | 59.53% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8816 | 88.16% |
| P-glycoprotein inhibitior | - | 0.6718 | 67.18% |
| P-glycoprotein substrate | - | 0.8611 | 86.11% |
| CYP3A4 substrate | + | 0.6624 | 66.24% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7071 | 70.71% |
| CYP3A4 inhibition | - | 0.8049 | 80.49% |
| CYP2C9 inhibition | - | 0.7078 | 70.78% |
| CYP2C19 inhibition | - | 0.5282 | 52.82% |
| CYP2D6 inhibition | - | 0.8535 | 85.35% |
| CYP1A2 inhibition | - | 0.7676 | 76.76% |
| CYP2C8 inhibition | - | 0.6917 | 69.17% |
| CYP inhibitory promiscuity | - | 0.5204 | 52.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.8412 | 84.12% |
| Skin irritation | - | 0.7190 | 71.90% |
| Skin corrosion | - | 0.8554 | 85.54% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7684 | 76.84% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7613 | 76.13% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4496 | 44.96% |
| Acute Oral Toxicity (c) | III | 0.5868 | 58.68% |
| Estrogen receptor binding | + | 0.6401 | 64.01% |
| Androgen receptor binding | + | 0.6104 | 61.04% |
| Thyroid receptor binding | + | 0.6097 | 60.97% |
| Glucocorticoid receptor binding | + | 0.6687 | 66.87% |
| Aromatase binding | + | 0.6746 | 67.46% |
| PPAR gamma | - | 0.5989 | 59.89% |
| Honey bee toxicity | - | 0.8436 | 84.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 | 96.63% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 94.44% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.35% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.61% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.36% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.52% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.40% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.74% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.77% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.07% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.78% | 97.14% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.95% | 83.57% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.20% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.59% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.38% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.72% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162970903 |
| LOTUS | LTS0090205 |
| wikiData | Q105343393 |