(3aR,5S,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one
| Internal ID | c1f60cac-26a8-4b64-a97e-02a2ec794642 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (3aR,5S,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one |
| SMILES (Canonical) | CC1=CCCC(=C)C(CC2(CC(=O)C(=C2CC1)C(C)C)C)O |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)[C@H](C[C@@]2(CC(=O)C(=C2CC1)C(C)C)C)O |
| InChI | InChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,13,17,21H,4,6,8-12H2,1-3,5H3/b14-7+/t17-,20+/m0/s1 |
| InChI Key | XVLUZPKWCBLGKQ-QYBVRUJRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3aR,5S,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/339fc280-85d1-11ee-bade-5bdad834c4b2.jpg "2D Structure of (3aR,5S,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8152 | 81.52% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6580 | 65.80% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.8895 | 88.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein inhibitior | - | 0.7780 | 77.80% |
| P-glycoprotein substrate | - | 0.8443 | 84.43% |
| CYP3A4 substrate | + | 0.5817 | 58.17% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8929 | 89.29% |
| CYP2C9 inhibition | - | 0.8349 | 83.49% |
| CYP2C19 inhibition | - | 0.7233 | 72.33% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.7463 | 74.63% |
| CYP2C8 inhibition | - | 0.8655 | 86.55% |
| CYP inhibitory promiscuity | - | 0.9069 | 90.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5444 | 54.44% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.7778 | 77.78% |
| Skin irritation | + | 0.6992 | 69.92% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6896 | 68.96% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | + | 0.5339 | 53.39% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7071 | 70.71% |
| Acute Oral Toxicity (c) | III | 0.7579 | 75.79% |
| Estrogen receptor binding | - | 0.6528 | 65.28% |
| Androgen receptor binding | - | 0.6252 | 62.52% |
| Thyroid receptor binding | + | 0.5327 | 53.27% |
| Glucocorticoid receptor binding | + | 0.7197 | 71.97% |
| Aromatase binding | + | 0.6483 | 64.83% |
| PPAR gamma | - | 0.5717 | 57.17% |
| Honey bee toxicity | - | 0.7807 | 78.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9823 | 98.23% |
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 | 96.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.88% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.08% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.79% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.41% | 90.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.78% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.37% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.23% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.75% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.51% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.10% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.34% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162856301 |
| LOTUS | LTS0152425 |
| wikiData | Q105342955 |