(10S)-10-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-9-methoxy-3,10-dimethyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
| Internal ID | 4a8e786c-2a22-4c24-a201-46d8573d4e8c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (10S)-10-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-9-methoxy-3,10-dimethyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41N5O2/c1-18-9-8-10-20-26(18,4)12-11-19(2)27(20,5)14-13-25(3)15-16-31-21-22(30(6)24(31)33)28-17-29-23(21)32(25)34-7/h17,19-20H,1,8-16H2,2-7H3/t19-,20+,25+,26+,27+/m1/s1 |
| InChI Key | WUJLQYOSWFQWEL-FCWHHTIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41N5O2 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.32602557 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (10S)-10-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-9-methoxy-3,10-dimethyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/eddbb460-8140-11ee-9ee2-e7bdc3442d0b.jpg "2D Structure of (10S)-10-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-9-methoxy-3,10-dimethyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.6660 | 66.60% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5042 | 50.42% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8813 | 88.13% |
| P-glycoprotein inhibitior | + | 0.6138 | 61.38% |
| P-glycoprotein substrate | - | 0.5778 | 57.78% |
| CYP3A4 substrate | + | 0.6897 | 68.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8439 | 84.39% |
| CYP3A4 inhibition | + | 0.7079 | 70.79% |
| CYP2C9 inhibition | - | 0.5972 | 59.72% |
| CYP2C19 inhibition | - | 0.5457 | 54.57% |
| CYP2D6 inhibition | - | 0.7985 | 79.85% |
| CYP1A2 inhibition | - | 0.6115 | 61.15% |
| CYP2C8 inhibition | + | 0.4555 | 45.55% |
| CYP inhibitory promiscuity | + | 0.6275 | 62.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3720 | 37.20% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6851 | 68.51% |
| skin sensitisation | - | 0.8354 | 83.54% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6841 | 68.41% |
| Acute Oral Toxicity (c) | III | 0.5224 | 52.24% |
| Estrogen receptor binding | + | 0.7688 | 76.88% |
| Androgen receptor binding | + | 0.6700 | 67.00% |
| Thyroid receptor binding | + | 0.7282 | 72.82% |
| Glucocorticoid receptor binding | + | 0.7496 | 74.96% |
| Aromatase binding | + | 0.7867 | 78.67% |
| PPAR gamma | + | 0.6595 | 65.95% |
| Honey bee toxicity | - | 0.7441 | 74.41% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.20% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.49% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.25% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.94% | 83.57% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.62% | 94.78% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.34% | 94.42% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.79% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.40% | 85.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.67% | 90.24% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.34% | 94.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.12% | 93.40% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.08% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.36% | 90.08% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 83.10% | 91.43% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.96% | 98.99% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.52% | 92.38% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.60% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10790423 |
| LOTUS | LTS0180589 |
| wikiData | Q105313100 |