(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylic acid
| Internal ID | 731a4dec-8d8e-4d3a-bbd4-d0ffd537ccaa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O7/c1-13(2)15-7-8-24(3)9-10-25(4)16(19(15)24)6-5-14(22(29)30)11-18(25)32-23-21(28)20(27)17(26)12-31-23/h5-6,13,17-18,20-21,23,26-28H,7-12H2,1-4H3,(H,29,30)/t17-,18+,20+,21-,23+,24-,25-/m1/s1 |
| InChI Key | NQFGGJWRZQUZLZ-UQIHXNBTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H36O7 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9feec520-8733-11ee-b5f6-594d6089511c.jpg "2D Structure of (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9300 | 93.00% |
| Caco-2 | - | 0.6118 | 61.18% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8255 | 82.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8796 | 87.96% |
| OATP1B3 inhibitior | + | 0.8898 | 88.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7318 | 73.18% |
| BSEP inhibitior | - | 0.6539 | 65.39% |
| P-glycoprotein inhibitior | - | 0.7111 | 71.11% |
| P-glycoprotein substrate | - | 0.6619 | 66.19% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 0.6016 | 60.16% |
| CYP2D6 substrate | - | 0.8974 | 89.74% |
| CYP3A4 inhibition | - | 0.9250 | 92.50% |
| CYP2C9 inhibition | - | 0.7234 | 72.34% |
| CYP2C19 inhibition | - | 0.8488 | 84.88% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.7639 | 76.39% |
| CYP2C8 inhibition | + | 0.4440 | 44.40% |
| CYP inhibitory promiscuity | - | 0.9447 | 94.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6628 | 66.28% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9600 | 96.00% |
| Skin irritation | - | 0.5177 | 51.77% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5145 | 51.45% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8651 | 86.51% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7259 | 72.59% |
| Acute Oral Toxicity (c) | III | 0.5076 | 50.76% |
| Estrogen receptor binding | + | 0.6896 | 68.96% |
| Androgen receptor binding | + | 0.5460 | 54.60% |
| Thyroid receptor binding | + | 0.5591 | 55.91% |
| Glucocorticoid receptor binding | + | 0.6959 | 69.59% |
| Aromatase binding | + | 0.6340 | 63.40% |
| PPAR gamma | + | 0.5428 | 54.28% |
| Honey bee toxicity | - | 0.7492 | 74.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 98.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.36% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.89% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.59% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.54% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.14% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 83.91% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.06% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.39% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.19% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102012689 |
| LOTUS | LTS0038035 |
| wikiData | Q105183755 |