(1R,3aS,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol
| Internal ID | c0590a85-a5d2-4716-85d1-cc518fa09bf9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (1R,3aS,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol |
| SMILES (Canonical) | CC1=CCCC(=CCC2(CCC(C2CC1)(C(=C)C)O)C)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/C[C@@]2(CC[C@@]([C@H]2CC1)(C(=C)C)O)C)/C |
| InChI | InChI=1S/C20H32O/c1-15(2)20(21)14-13-19(5)12-11-17(4)8-6-7-16(3)9-10-18(19)20/h7,11,18,21H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11+/t18-,19+,20-/m0/s1 |
| InChI Key | NUHPZDOCKJPIPC-UMFXKQKMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/fb00bf50-845f-11ee-a1d7-332d23400b58.jpg "2D Structure of (1R,3aS,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8884 | 88.84% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7046 | 70.46% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9502 | 95.02% |
| OATP1B3 inhibitior | + | 0.8587 | 85.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5547 | 55.47% |
| P-glycoprotein inhibitior | - | 0.8221 | 82.21% |
| P-glycoprotein substrate | - | 0.8492 | 84.92% |
| CYP3A4 substrate | + | 0.5641 | 56.41% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.8574 | 85.74% |
| CYP2C9 inhibition | - | 0.7070 | 70.70% |
| CYP2C19 inhibition | - | 0.7081 | 70.81% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.6374 | 63.74% |
| CYP2C8 inhibition | - | 0.6695 | 66.95% |
| CYP inhibitory promiscuity | - | 0.9095 | 90.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5454 | 54.54% |
| Eye corrosion | - | 0.9607 | 96.07% |
| Eye irritation | - | 0.7873 | 78.73% |
| Skin irritation | + | 0.7110 | 71.10% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7241 | 72.41% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6371 | 63.71% |
| skin sensitisation | + | 0.6264 | 62.64% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6023 | 60.23% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | - | 0.5552 | 55.52% |
| Androgen receptor binding | - | 0.6361 | 63.61% |
| Thyroid receptor binding | + | 0.6811 | 68.11% |
| Glucocorticoid receptor binding | + | 0.6033 | 60.33% |
| Aromatase binding | + | 0.5999 | 59.99% |
| PPAR gamma | + | 0.5925 | 59.25% |
| Honey bee toxicity | - | 0.9062 | 90.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9459 | 94.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.51% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.66% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.59% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.78% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.62% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.99% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.94% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 95.56% |
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 | 10039786 |
| LOTUS | LTS0013318 |
| wikiData | Q105185881 |