(2Z)-2-[(1R,4aS,4bR,8R,8aR,10aS)-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol
| Internal ID | 83f6ad3d-0c4a-4085-822f-53a1797d681c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2Z)-2-[(1R,4aS,4bR,8R,8aR,10aS)-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol |
| SMILES (Canonical) | CC1C2CCC3C(CCCC3(C2CCC1=CCO)C)(C)CO |
| SMILES (Isomeric) | C[C@@H]\1[C@@H]2CC[C@H]3[C@](CCC[C@@]3([C@H]2CC/C1=C/CO)C)(C)CO |
| InChI | InChI=1S/C20H34O2/c1-14-15(9-12-21)5-7-17-16(14)6-8-18-19(2,13-22)10-4-11-20(17,18)3/h9,14,16-18,21-22H,4-8,10-13H2,1-3H3/b15-9-/t14-,16-,17-,18-,19-,20+/m0/s1 |
| InChI Key | FPQIUXBFIZQQFH-KIJNBTKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2Z)-2-[(1R,4aS,4bR,8R,8aR,10aS)-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol](https://plantaedb.com/storage/docs/compounds/2023/11/b4da5400-819b-11ee-ad76-37c9677fa964.jpg "2D Structure of (2Z)-2-[(1R,4aS,4bR,8R,8aR,10aS)-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.8228 | 82.28% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6167 | 61.67% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8034 | 80.34% |
| OATP1B3 inhibitior | + | 0.8373 | 83.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5593 | 55.93% |
| BSEP inhibitior | - | 0.6053 | 60.53% |
| P-glycoprotein inhibitior | - | 0.8493 | 84.93% |
| P-glycoprotein substrate | - | 0.8853 | 88.53% |
| CYP3A4 substrate | + | 0.6084 | 60.84% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.6389 | 63.89% |
| CYP2C9 inhibition | - | 0.6936 | 69.36% |
| CYP2C19 inhibition | - | 0.6560 | 65.60% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.8033 | 80.33% |
| CYP2C8 inhibition | - | 0.5934 | 59.34% |
| CYP inhibitory promiscuity | - | 0.5741 | 57.41% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6160 | 61.60% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.8224 | 82.24% |
| Skin corrosion | - | 0.9763 | 97.63% |
| Ames mutagenesis | - | 0.7578 | 75.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7615 | 76.15% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.8072 | 80.72% |
| skin sensitisation | + | 0.4767 | 47.67% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9258 | 92.58% |
| Acute Oral Toxicity (c) | III | 0.5348 | 53.48% |
| Estrogen receptor binding | + | 0.8636 | 86.36% |
| Androgen receptor binding | + | 0.6872 | 68.72% |
| Thyroid receptor binding | + | 0.7853 | 78.53% |
| Glucocorticoid receptor binding | + | 0.7533 | 75.33% |
| Aromatase binding | + | 0.7004 | 70.04% |
| PPAR gamma | - | 0.5559 | 55.59% |
| Honey bee toxicity | - | 0.8344 | 83.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 96.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.91% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.12% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.84% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.81% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 85.70% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.96% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.44% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.26% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.52% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.09% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.41% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.18% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.07% | 97.79% |
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 | 162847722 |
| LOTUS | LTS0005065 |
| wikiData | Q104999340 |