(1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetate 4-benzoate 8-(4-hydroxybenzoate)
| Internal ID | d827013b-d185-42bc-a6e3-74105990461c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-8-benzoyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | CC1=CC(C2(C(CC(C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC1=C[C@@H]([C@]2([C@H](C[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C31H36O8/c1-18(2)31(36)17-26(37-20(4)32)30(5)25(39-29(35)21-9-7-6-8-10-21)16-19(3)15-24(27(30)31)38-28(34)22-11-13-23(33)14-12-22/h6-14,16,18,24-27,33,36H,15,17H2,1-5H3/t24-,25-,26-,27+,30-,31+/m0/s1 |
| InChI Key | HBBWIHLDILZQDU-PMWCCKDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36O8 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.7056 | 70.56% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7261 | 72.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.8278 | 82.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9544 | 95.44% |
| P-glycoprotein inhibitior | + | 0.8583 | 85.83% |
| P-glycoprotein substrate | + | 0.5331 | 53.31% |
| CYP3A4 substrate | + | 0.6789 | 67.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8672 | 86.72% |
| CYP3A4 inhibition | - | 0.7803 | 78.03% |
| CYP2C9 inhibition | - | 0.5824 | 58.24% |
| CYP2C19 inhibition | - | 0.5453 | 54.53% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.5600 | 56.00% |
| CYP2C8 inhibition | + | 0.7377 | 73.77% |
| CYP inhibitory promiscuity | - | 0.7689 | 76.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9336 | 93.36% |
| Carcinogenicity (trinary) | Non-required | 0.5278 | 52.78% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | - | 0.6263 | 62.63% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7745 | 77.45% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5178 | 51.78% |
| skin sensitisation | - | 0.7071 | 70.71% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7431 | 74.31% |
| Acute Oral Toxicity (c) | I | 0.5614 | 56.14% |
| Estrogen receptor binding | + | 0.7741 | 77.41% |
| Androgen receptor binding | + | 0.7058 | 70.58% |
| Thyroid receptor binding | + | 0.5779 | 57.79% |
| Glucocorticoid receptor binding | + | 0.7533 | 75.33% |
| Aromatase binding | + | 0.5436 | 54.36% |
| PPAR gamma | + | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.8009 | 80.09% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.61% | 86.33% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 93.49% | 97.53% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.28% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.13% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.88% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.73% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.37% | 94.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.42% | 97.21% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 88.15% | 94.97% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.84% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.64% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.10% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.09% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.56% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.32% | 97.79% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.85% | 91.49% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.91% | 94.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.90% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.86% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.14% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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