2-(4b,8,8-Trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)propan-2-ol
| Internal ID | 4305cdcd-0eca-48df-8f65-cc621258d0e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-(4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O/c1-18(2)11-6-12-20(5)16-9-8-15(19(3,4)21)13-14(16)7-10-17(18)20/h15,17,21H,6-13H2,1-5H3 |
| InChI Key | OJUDVMSXRJECBQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.8633 | 86.33% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4148 | 41.48% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.8512 | 85.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6864 | 68.64% |
| P-glycoprotein inhibitior | - | 0.8332 | 83.32% |
| P-glycoprotein substrate | - | 0.8909 | 89.09% |
| CYP3A4 substrate | + | 0.5721 | 57.21% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.8763 | 87.63% |
| CYP2C9 inhibition | + | 0.6963 | 69.63% |
| CYP2C19 inhibition | + | 0.6775 | 67.75% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.7821 | 78.21% |
| CYP2C8 inhibition | - | 0.5972 | 59.72% |
| CYP inhibitory promiscuity | - | 0.6208 | 62.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5886 | 58.86% |
| Eye corrosion | - | 0.9713 | 97.13% |
| Eye irritation | + | 0.5701 | 57.01% |
| Skin irritation | - | 0.5500 | 55.00% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5202 | 52.02% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5479 | 54.79% |
| skin sensitisation | + | 0.7753 | 77.53% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7125 | 71.25% |
| Acute Oral Toxicity (c) | IV | 0.4811 | 48.11% |
| Estrogen receptor binding | + | 0.5552 | 55.52% |
| Androgen receptor binding | - | 0.5600 | 56.00% |
| Thyroid receptor binding | + | 0.6394 | 63.94% |
| Glucocorticoid receptor binding | + | 0.5980 | 59.80% |
| Aromatase binding | - | 0.5438 | 54.38% |
| PPAR gamma | - | 0.5352 | 53.52% |
| Honey bee toxicity | - | 0.9111 | 91.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.97% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.80% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.15% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.97% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.97% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.77% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.52% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.97% | 95.38% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.33% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162873139 |
| LOTUS | LTS0018455 |
| wikiData | Q104193434 |