(3b,5-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-1-yl) acetate
| Internal ID | 13666b44-b24c-489b-bafd-580c7c3d3b3d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | (3b,5-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-1-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O4/c1-9-12(19)6-11-7-16(5)13(21-10(2)18)8-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 |
| InChI Key | AJHZQYZRZADCGR-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 (3b,5-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-1-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/158c9220-85a4-11ee-9c79-7987573b76ee.jpg "2D Structure of (3b,5-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-1-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.5244 | 52.44% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6281 | 62.81% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | - | 0.2909 | 29.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein inhibitior | - | 0.8889 | 88.89% |
| P-glycoprotein substrate | - | 0.7943 | 79.43% |
| CYP3A4 substrate | + | 0.6421 | 64.21% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.7527 | 75.27% |
| CYP2C9 inhibition | - | 0.7419 | 74.19% |
| CYP2C19 inhibition | - | 0.7770 | 77.70% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.7261 | 72.61% |
| CYP2C8 inhibition | - | 0.8747 | 87.47% |
| CYP inhibitory promiscuity | - | 0.9174 | 91.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6068 | 60.68% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8182 | 81.82% |
| Skin irritation | + | 0.5140 | 51.40% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.6148 | 61.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6043 | 60.43% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.6536 | 65.36% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6454 | 64.54% |
| Acute Oral Toxicity (c) | I | 0.4031 | 40.31% |
| Estrogen receptor binding | + | 0.8560 | 85.60% |
| Androgen receptor binding | + | 0.5721 | 57.21% |
| Thyroid receptor binding | + | 0.6158 | 61.58% |
| Glucocorticoid receptor binding | + | 0.5897 | 58.97% |
| Aromatase binding | - | 0.5165 | 51.65% |
| PPAR gamma | - | 0.5325 | 53.25% |
| Honey bee toxicity | - | 0.7648 | 76.48% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 97.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.89% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.88% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.60% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.52% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.28% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051463 |
| LOTUS | LTS0053991 |
| wikiData | Q104913199 |