2-[(1aS,1bR,3aR,5S,7bR,9aR)-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]acetaldehyde
| Internal ID | 4d2c6aeb-294e-40e7-a37f-83d39c842c41 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(1aS,1bR,3aR,5S,7bR,9aR)-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]acetaldehyde |
| SMILES (Canonical) | CC12CCC3CC3(C1CCC4C2=CCC(C4)(C)CC=O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3C[C@@]3([C@H]1CC[C@H]4C2=CC[C@](C4)(C)CC=O)C |
| InChI | InChI=1S/C20H30O/c1-18(10-11-21)8-7-16-14(12-18)4-5-17-19(16,2)9-6-15-13-20(15,17)3/h7,11,14-15,17H,4-6,8-10,12-13H2,1-3H3/t14-,15-,17+,18-,19+,20+/m1/s1 |
| InChI Key | BCKQSEXULHMIJG-ZPNQOMQUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(1aS,1bR,3aR,5S,7bR,9aR)-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]acetaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/16472140-854b-11ee-8b21-a1a4974f9b4d.jpg "2D Structure of 2-[(1aS,1bR,3aR,5S,7bR,9aR)-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]acetaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.7798 | 77.98% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.3865 | 38.65% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9047 | 90.47% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6681 | 66.81% |
| P-glycoprotein inhibitior | - | 0.6574 | 65.74% |
| P-glycoprotein substrate | - | 0.7413 | 74.13% |
| CYP3A4 substrate | + | 0.5940 | 59.40% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7806 | 78.06% |
| CYP3A4 inhibition | - | 0.8742 | 87.42% |
| CYP2C9 inhibition | - | 0.6881 | 68.81% |
| CYP2C19 inhibition | - | 0.6354 | 63.54% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.6855 | 68.55% |
| CYP2C8 inhibition | - | 0.6443 | 64.43% |
| CYP inhibitory promiscuity | - | 0.6418 | 64.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5712 | 57.12% |
| Eye corrosion | - | 0.9561 | 95.61% |
| Eye irritation | - | 0.9799 | 97.99% |
| Skin irritation | - | 0.5853 | 58.53% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5024 | 50.24% |
| skin sensitisation | + | 0.7309 | 73.09% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7368 | 73.68% |
| Acute Oral Toxicity (c) | III | 0.8493 | 84.93% |
| Estrogen receptor binding | + | 0.7663 | 76.63% |
| Androgen receptor binding | - | 0.5302 | 53.02% |
| Thyroid receptor binding | + | 0.6574 | 65.74% |
| Glucocorticoid receptor binding | + | 0.6751 | 67.51% |
| Aromatase binding | + | 0.5906 | 59.06% |
| PPAR gamma | - | 0.5794 | 57.94% |
| Honey bee toxicity | - | 0.8655 | 86.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 95.34% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.86% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.52% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.68% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.21% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.30% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.32% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.66% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.22% | 93.40% |
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 | 10755670 |
| LOTUS | LTS0180270 |
| wikiData | Q104923473 |