2-(1a,5,7b-Trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl)oxirane
| Internal ID | c3d5fd87-afae-41e2-bf20-21a5e7545a95 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-(1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl)oxirane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-18(17-12-21-17)8-7-15-13(10-18)4-5-16-19(15,2)9-6-14-11-20(14,16)3/h7,13-14,16-17H,4-6,8-12H2,1-3H3 |
| InChI Key | XYIJFUAEOWBFQQ-UHFFFAOYSA-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) | 12.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-(1a,5,7b-Trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl)oxirane](https://plantaedb.com/storage/docs/compounds/2023/11/2-1a57b-trimethyl-11b233a46899a-decahydrocyclopropaaphenanthren-5-yloxirane.jpg "2D Structure of 2-(1a,5,7b-Trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl)oxirane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7783 | 77.83% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4520 | 45.20% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9388 | 93.88% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5903 | 59.03% |
| P-glycoprotein inhibitior | - | 0.6435 | 64.35% |
| P-glycoprotein substrate | - | 0.7670 | 76.70% |
| CYP3A4 substrate | + | 0.6086 | 60.86% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.7300 | 73.00% |
| CYP3A4 inhibition | - | 0.9287 | 92.87% |
| CYP2C9 inhibition | - | 0.5119 | 51.19% |
| CYP2C19 inhibition | + | 0.5397 | 53.97% |
| CYP2D6 inhibition | - | 0.8962 | 89.62% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6394 | 63.94% |
| CYP inhibitory promiscuity | - | 0.5200 | 52.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5554 | 55.54% |
| Eye corrosion | - | 0.9612 | 96.12% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.6930 | 69.30% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5791 | 57.91% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5675 | 56.75% |
| skin sensitisation | - | 0.5744 | 57.44% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6774 | 67.74% |
| Acute Oral Toxicity (c) | III | 0.6047 | 60.47% |
| Estrogen receptor binding | + | 0.8619 | 86.19% |
| Androgen receptor binding | + | 0.5323 | 53.23% |
| Thyroid receptor binding | + | 0.6834 | 68.34% |
| Glucocorticoid receptor binding | + | 0.8583 | 85.83% |
| Aromatase binding | + | 0.6409 | 64.09% |
| PPAR gamma | - | 0.5192 | 51.92% |
| Honey bee toxicity | - | 0.8370 | 83.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 91.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.03% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.99% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.11% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.50% | 90.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.66% | 93.40% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.57% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.66% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.44% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.09% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.87% | 95.71% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.56% | 80.96% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.35% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85223239 |
| LOTUS | LTS0143015 |
| wikiData | Q105344500 |