N-[(1R,4R,4aR,8aR)-4-[(2S,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
| Internal ID | a131a246-af06-4a10-a58f-d28e01791ede |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | N-[(1R,4R,4aR,8aR)-4-[(2S,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide |
| SMILES (Canonical) | CC1=CC2C(CC1)C(CCC2C3(CCC(C(O3)(C)C)Cl)C)(C)NC=O |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@@H](CC1)[C@](CC[C@H]2[C@@]3(CC[C@H](C(O3)(C)C)Cl)C)(C)NC=O |
| InChI | InChI=1S/C21H34ClNO2/c1-14-6-7-16-15(12-14)17(8-10-20(16,4)23-13-24)21(5)11-9-18(22)19(2,3)25-21/h12-13,15-18H,6-11H2,1-5H3,(H,23,24)/t15-,16-,17-,18-,20-,21+/m1/s1 |
| InChI Key | CFIKBMDDAXJTEV-DOVHUEEUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34ClNO2 |
| Molecular Weight | 368.00 g/mol |
| Exact Mass | 367.2278070 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of N-[(1R,4R,4aR,8aR)-4-[(2S,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/3c4ffa80-861b-11ee-adfd-59ea45cf3104.jpg "2D Structure of N-[(1R,4R,4aR,8aR)-4-[(2S,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.5940 | 59.40% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5054 | 50.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8396 | 83.96% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9472 | 94.72% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7046 | 70.46% |
| P-glycoprotein inhibitior | - | 0.5889 | 58.89% |
| P-glycoprotein substrate | - | 0.6339 | 63.39% |
| CYP3A4 substrate | + | 0.6880 | 68.80% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.7949 | 79.49% |
| CYP2C9 inhibition | - | 0.5358 | 53.58% |
| CYP2C19 inhibition | + | 0.5894 | 58.94% |
| CYP2D6 inhibition | - | 0.8794 | 87.94% |
| CYP1A2 inhibition | - | 0.7390 | 73.90% |
| CYP2C8 inhibition | + | 0.6109 | 61.09% |
| CYP inhibitory promiscuity | + | 0.7289 | 72.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6195 | 61.95% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9922 | 99.22% |
| Skin irritation | - | 0.7187 | 71.87% |
| Skin corrosion | - | 0.9060 | 90.60% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8091 | 80.91% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5971 | 59.71% |
| skin sensitisation | - | 0.7859 | 78.59% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5480 | 54.80% |
| Acute Oral Toxicity (c) | III | 0.5356 | 53.56% |
| Estrogen receptor binding | + | 0.8870 | 88.70% |
| Androgen receptor binding | + | 0.6358 | 63.58% |
| Thyroid receptor binding | + | 0.7787 | 77.87% |
| Glucocorticoid receptor binding | + | 0.8019 | 80.19% |
| Aromatase binding | + | 0.6550 | 65.50% |
| PPAR gamma | + | 0.5675 | 56.75% |
| Honey bee toxicity | - | 0.6673 | 66.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.45% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.19% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.45% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.59% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.99% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.68% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.62% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.58% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.55% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.58% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.18% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.78% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10642760 |
| LOTUS | LTS0130102 |
| wikiData | Q104956596 |