(3aR,4S,5aR,10aR,10bS)-4-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-4H-cyclohepta[e]inden-3-one
| Internal ID | 5896ebe6-66ef-41b7-aaba-a03465f41d44 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aR,4S,5aR,10aR,10bS)-4-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-4H-cyclohepta[e]inden-3-one |
| SMILES (Canonical) | CC1=CCC2(CC(C3(C(C2CC1)C(=CC3=O)C(C)C)C)O)C |
| SMILES (Isomeric) | CC1=CC[C@@]2(C[C@@H]([C@]3([C@@H]([C@H]2CC1)C(=CC3=O)C(C)C)C)O)C |
| InChI | InChI=1S/C20H30O2/c1-12(2)14-10-16(21)20(5)17(22)11-19(4)9-8-13(3)6-7-15(19)18(14)20/h8,10,12,15,17-18,22H,6-7,9,11H2,1-5H3/t15-,17+,18-,19-,20+/m1/s1 |
| InChI Key | BQIXXGFKDYWWLH-JUSBFGHESA-N |
| Popularity | 2 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 | 3.40 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3aR,4S,5aR,10aR,10bS)-4-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-4H-cyclohepta[e]inden-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/75b8a400-82c2-11ee-9880-e99c8467ee09.jpg "2D Structure of (3aR,4S,5aR,10aR,10bS)-4-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-4H-cyclohepta[e]inden-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8030 | 80.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5318 | 53.18% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9311 | 93.11% |
| OATP1B3 inhibitior | + | 0.9580 | 95.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7188 | 71.88% |
| P-glycoprotein inhibitior | - | 0.8613 | 86.13% |
| P-glycoprotein substrate | - | 0.7650 | 76.50% |
| CYP3A4 substrate | + | 0.6190 | 61.90% |
| CYP2C9 substrate | - | 0.7696 | 76.96% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.9192 | 91.92% |
| CYP2C9 inhibition | - | 0.7932 | 79.32% |
| CYP2C19 inhibition | - | 0.7449 | 74.49% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.6436 | 64.36% |
| CYP2C8 inhibition | - | 0.8131 | 81.31% |
| CYP inhibitory promiscuity | - | 0.8991 | 89.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5076 | 50.76% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9357 | 93.57% |
| Skin irritation | + | 0.7527 | 75.27% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7581 | 75.81% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | + | 0.5377 | 53.77% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5227 | 52.27% |
| Acute Oral Toxicity (c) | III | 0.5075 | 50.75% |
| Estrogen receptor binding | + | 0.6109 | 61.09% |
| Androgen receptor binding | + | 0.5712 | 57.12% |
| Thyroid receptor binding | + | 0.7481 | 74.81% |
| Glucocorticoid receptor binding | + | 0.7268 | 72.68% |
| Aromatase binding | - | 0.5192 | 51.92% |
| PPAR gamma | - | 0.6139 | 61.39% |
| Honey bee toxicity | - | 0.8494 | 84.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 | 96.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.31% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.55% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.68% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.01% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.91% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.44% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.39% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.98% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.33% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.61% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.54% | 96.47% |
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 | 10447670 |
| LOTUS | LTS0112240 |
| wikiData | Q104944360 |