(3S,9R,12aS)-3,9-dihydroxy-6,10,12a-trimethyl-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-5-one
| Internal ID | 5f3e4ec6-03e6-4493-9ecd-3879ef166c56 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (3S,9R,12aS)-3,9-dihydroxy-6,10,12a-trimethyl-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-5-one |
| SMILES (Canonical) | CC1=CCC(C(=CCC2(CCC(C2CC1=O)(C(C)C)O)C)C)O |
| SMILES (Isomeric) | CC1=CC[C@H](C(=CC[C@@]2(CC[C@@](C2CC1=O)(C(C)C)O)C)C)O |
| InChI | InChI=1S/C20H32O3/c1-13(2)20(23)11-10-19(5)9-8-15(4)16(21)7-6-14(3)17(22)12-18(19)20/h6,8,13,16,18,21,23H,7,9-12H2,1-5H3/t16-,18?,19-,20+/m1/s1 |
| InChI Key | QAEPEOKJVKUYOO-VOBGVNJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3S,9R,12aS)-3,9-dihydroxy-6,10,12a-trimethyl-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/bd4ab040-85b6-11ee-b455-6d2f795358c2.jpg "2D Structure of (3S,9R,12aS)-3,9-dihydroxy-6,10,12a-trimethyl-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8194 | 81.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7203 | 72.03% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4626 | 46.26% |
| P-glycoprotein inhibitior | - | 0.8043 | 80.43% |
| P-glycoprotein substrate | - | 0.7206 | 72.06% |
| CYP3A4 substrate | + | 0.5816 | 58.16% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.8086 | 80.86% |
| CYP2C9 inhibition | - | 0.8519 | 85.19% |
| CYP2C19 inhibition | - | 0.8985 | 89.85% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.7860 | 78.60% |
| CYP2C8 inhibition | - | 0.9056 | 90.56% |
| CYP inhibitory promiscuity | - | 0.8794 | 87.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5371 | 53.71% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9190 | 91.90% |
| Skin irritation | + | 0.6919 | 69.19% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3993 | 39.93% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5490 | 54.90% |
| skin sensitisation | + | 0.5459 | 54.59% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5965 | 59.65% |
| Acute Oral Toxicity (c) | III | 0.4876 | 48.76% |
| Estrogen receptor binding | - | 0.4799 | 47.99% |
| Androgen receptor binding | - | 0.6002 | 60.02% |
| Thyroid receptor binding | + | 0.7411 | 74.11% |
| Glucocorticoid receptor binding | + | 0.6526 | 65.26% |
| Aromatase binding | + | 0.5399 | 53.99% |
| PPAR gamma | + | 0.6161 | 61.61% |
| Honey bee toxicity | - | 0.8419 | 84.19% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.53% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.92% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.90% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.00% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.94% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.22% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.57% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.26% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.94% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.77% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.55% | 100.00% |
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 | 163193324 |
| LOTUS | LTS0266248 |
| wikiData | Q105217355 |