(2E)-2-[(1R,4aS,4bR,8aS,10aS)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol
| Internal ID | 22fc19d4-1f18-4a02-8cec-9c50a47c01ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E)-2-[(1R,4aS,4bR,8aS,10aS)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol |
| SMILES (Canonical) | CC1C2CCC3C(CCCC3(C2CCC1=CCO)C)(C)C |
| SMILES (Isomeric) | C[C@@H]\1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC/C1=C\CO)(CCCC3(C)C)C |
| InChI | InChI=1S/C20H34O/c1-14-15(10-13-21)6-8-17-16(14)7-9-18-19(2,3)11-5-12-20(17,18)4/h10,14,16-18,21H,5-9,11-13H2,1-4H3/b15-10+/t14-,16-,17-,18-,20+/m0/s1 |
| InChI Key | SUOAJIGEPHEMQV-IFDQITCBSA-N |
| Popularity | 0 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 | 5.70 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2E)-2-[(1R,4aS,4bR,8aS,10aS)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol](https://plantaedb.com/storage/docs/compounds/2023/11/918170a0-85e4-11ee-85a9-3fecedf46e63.jpg "2D Structure of (2E)-2-[(1R,4aS,4bR,8aS,10aS)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.8408 | 84.08% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7303 | 73.03% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8460 | 84.60% |
| OATP1B3 inhibitior | - | 0.2601 | 26.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5671 | 56.71% |
| P-glycoprotein inhibitior | - | 0.7458 | 74.58% |
| P-glycoprotein substrate | - | 0.9116 | 91.16% |
| CYP3A4 substrate | + | 0.5985 | 59.85% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.8084 | 80.84% |
| CYP2C9 inhibition | - | 0.7003 | 70.03% |
| CYP2C19 inhibition | - | 0.6560 | 65.60% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.8429 | 84.29% |
| CYP2C8 inhibition | - | 0.5733 | 57.33% |
| CYP inhibitory promiscuity | + | 0.5376 | 53.76% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6497 | 64.97% |
| Eye corrosion | - | 0.9676 | 96.76% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | - | 0.6338 | 63.38% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.7615 | 76.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7360 | 73.60% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7572 | 75.72% |
| skin sensitisation | + | 0.6789 | 67.89% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9073 | 90.73% |
| Acute Oral Toxicity (c) | III | 0.6768 | 67.68% |
| Estrogen receptor binding | + | 0.7181 | 71.81% |
| Androgen receptor binding | + | 0.6434 | 64.34% |
| Thyroid receptor binding | + | 0.7595 | 75.95% |
| Glucocorticoid receptor binding | + | 0.7398 | 73.98% |
| Aromatase binding | + | 0.5390 | 53.90% |
| PPAR gamma | - | 0.5648 | 56.48% |
| Honey bee toxicity | - | 0.8449 | 84.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 98.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 91.40% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.40% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.00% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.82% | 94.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.50% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.09% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.93% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.44% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.58% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.17% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.33% | 95.93% |
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 | 101242467 |
| LOTUS | LTS0233739 |
| wikiData | Q105261172 |