N-[4-(5-chloro-2,6,6-trimethyloxan-2-yl)-6-hydroxy-1,6-dimethyl-5-(methylideneamino)-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]formamide
| Internal ID | ab67d447-2baa-454b-8193-02117d925e28 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | N-[4-(5-chloro-2,6,6-trimethyloxan-2-yl)-6-hydroxy-1,6-dimethyl-5-(methylideneamino)-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]formamide |
| SMILES (Canonical) | CC1(C(CCC(O1)(C)C2CCC(C3C2C(C(CC3)(C)O)N=C)(C)NC=O)Cl)C |
| SMILES (Isomeric) | CC1(C(CCC(O1)(C)C2CCC(C3C2C(C(CC3)(C)O)N=C)(C)NC=O)Cl)C |
| InChI | InChI=1S/C22H37ClN2O3/c1-19(2)16(23)9-12-22(5,28-19)15-7-10-20(3,25-13-26)14-8-11-21(4,27)18(24-6)17(14)15/h13-18,27H,6-12H2,1-5H3,(H,25,26) |
| InChI Key | DXNRKQZSDLZIAZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H37ClN2O3 |
| Molecular Weight | 413.00 g/mol |
| Exact Mass | 412.2492707 g/mol |
| Topological Polar Surface Area (TPSA) | 70.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[4-(5-chloro-2,6,6-trimethyloxan-2-yl)-6-hydroxy-1,6-dimethyl-5-(methylideneamino)-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/7fa63240-86de-11ee-9e2a-e79d9e33feaa.jpg "2D Structure of N-[4-(5-chloro-2,6,6-trimethyloxan-2-yl)-6-hydroxy-1,6-dimethyl-5-(methylideneamino)-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | - | 0.6244 | 62.44% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6569 | 65.69% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8492 | 84.92% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5736 | 57.36% |
| P-glycoprotein inhibitior | - | 0.6029 | 60.29% |
| P-glycoprotein substrate | - | 0.6486 | 64.86% |
| CYP3A4 substrate | + | 0.6870 | 68.70% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | - | 0.8206 | 82.06% |
| CYP2C9 inhibition | - | 0.6868 | 68.68% |
| CYP2C19 inhibition | - | 0.5306 | 53.06% |
| CYP2D6 inhibition | - | 0.8600 | 86.00% |
| CYP1A2 inhibition | - | 0.8294 | 82.94% |
| CYP2C8 inhibition | + | 0.5230 | 52.30% |
| CYP inhibitory promiscuity | - | 0.6553 | 65.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5733 | 57.33% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | - | 0.7206 | 72.06% |
| Skin corrosion | - | 0.8992 | 89.92% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3664 | 36.64% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6161 | 61.61% |
| skin sensitisation | - | 0.8109 | 81.09% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8031 | 80.31% |
| Acute Oral Toxicity (c) | III | 0.5557 | 55.57% |
| Estrogen receptor binding | + | 0.7945 | 79.45% |
| Androgen receptor binding | + | 0.6084 | 60.84% |
| Thyroid receptor binding | + | 0.7190 | 71.90% |
| Glucocorticoid receptor binding | + | 0.7901 | 79.01% |
| Aromatase binding | + | 0.7381 | 73.81% |
| PPAR gamma | + | 0.5623 | 56.23% |
| Honey bee toxicity | - | 0.6681 | 66.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9695 | 96.95% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.17% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.48% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.77% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.03% | 93.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.26% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.92% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.25% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.33% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.64% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.95% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.62% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.78% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.39% | 97.14% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.66% | 95.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.92% | 95.38% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.66% | 97.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.37% | 93.00% |
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 | 162920874 |
| LOTUS | LTS0119791 |
| wikiData | Q104991085 |