(1,3b-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate
| Internal ID | 90dd410d-276b-4281-aeb9-b0301d3c5d2b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | (1,3b-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O4/c1-9-12(21-10(2)18)6-11-7-16(5)13(19)8-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 |
| InChI Key | ZLTHPPQICFRHNH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1,3b-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/65aa8eb0-855b-11ee-8aaa-bd5996e24200.jpg "2D Structure of (1,3b-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.6114 | 61.14% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6966 | 69.66% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9326 | 93.26% |
| OATP1B3 inhibitior | - | 0.2905 | 29.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9312 | 93.12% |
| P-glycoprotein inhibitior | - | 0.8513 | 85.13% |
| P-glycoprotein substrate | - | 0.6783 | 67.83% |
| CYP3A4 substrate | + | 0.6320 | 63.20% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.7574 | 75.74% |
| CYP2C9 inhibition | - | 0.7709 | 77.09% |
| CYP2C19 inhibition | - | 0.7622 | 76.22% |
| CYP2D6 inhibition | - | 0.9572 | 95.72% |
| CYP1A2 inhibition | - | 0.7012 | 70.12% |
| CYP2C8 inhibition | - | 0.8594 | 85.94% |
| CYP inhibitory promiscuity | - | 0.9365 | 93.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5789 | 57.89% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.7000 | 70.00% |
| Skin irritation | + | 0.5436 | 54.36% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6292 | 62.92% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.6226 | 62.26% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7260 | 72.60% |
| Acute Oral Toxicity (c) | I | 0.4030 | 40.30% |
| Estrogen receptor binding | + | 0.6890 | 68.90% |
| Androgen receptor binding | + | 0.5415 | 54.15% |
| Thyroid receptor binding | + | 0.6719 | 67.19% |
| Glucocorticoid receptor binding | + | 0.7083 | 70.83% |
| Aromatase binding | + | 0.6181 | 61.81% |
| PPAR gamma | - | 0.5677 | 56.77% |
| Honey bee toxicity | - | 0.7550 | 75.50% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.58% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.04% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.83% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.49% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.00% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.76% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.58% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.12% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.55% | 97.09% |
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 | 162975166 |
| LOTUS | LTS0232923 |
| wikiData | Q105379160 |