6a-hydroxy-7a-methoxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydro-1H-cyclopenta[a]pentalen-2-one
| Internal ID | c381bd1c-34a7-4231-8813-09ec5d17c64c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | 6a-hydroxy-7a-methoxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydro-1H-cyclopenta[a]pentalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O3/c1-10-11(17)6-16(19-5)9-15(18)8-13(2,3)7-12(15)14(10,16)4/h12,18H,1,6-9H2,2-5H3 |
| InChI Key | LKHRICKNQALAJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6a-hydroxy-7a-methoxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydro-1H-cyclopenta[a]pentalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ab667240-85a9-11ee-a6a4-0b49e5b21ad1.jpg "2D Structure of 6a-hydroxy-7a-methoxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydro-1H-cyclopenta[a]pentalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8480 | 84.80% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6776 | 67.76% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9347 | 93.47% |
| OATP1B3 inhibitior | + | 0.8777 | 87.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9032 | 90.32% |
| P-glycoprotein inhibitior | - | 0.8795 | 87.95% |
| P-glycoprotein substrate | - | 0.8491 | 84.91% |
| CYP3A4 substrate | + | 0.5795 | 57.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.6980 | 69.80% |
| CYP2C9 inhibition | - | 0.6787 | 67.87% |
| CYP2C19 inhibition | - | 0.6394 | 63.94% |
| CYP2D6 inhibition | - | 0.9553 | 95.53% |
| CYP1A2 inhibition | - | 0.7309 | 73.09% |
| CYP2C8 inhibition | - | 0.8742 | 87.42% |
| CYP inhibitory promiscuity | - | 0.9227 | 92.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5165 | 51.65% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | + | 0.6541 | 65.41% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6332 | 63.32% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6589 | 65.89% |
| skin sensitisation | - | 0.6209 | 62.09% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7200 | 72.00% |
| Acute Oral Toxicity (c) | II | 0.4511 | 45.11% |
| Estrogen receptor binding | + | 0.5891 | 58.91% |
| Androgen receptor binding | + | 0.5541 | 55.41% |
| Thyroid receptor binding | - | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | - | 0.5779 | 57.79% |
| Aromatase binding | + | 0.6113 | 61.13% |
| PPAR gamma | - | 0.6145 | 61.45% |
| Honey bee toxicity | - | 0.8097 | 80.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 92.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.05% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.37% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.31% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.51% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163093030 |
| LOTUS | LTS0227508 |
| wikiData | Q104171029 |