1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
| Internal ID | fe4899c4-f785-4e7a-9c4b-5b8263848a03 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46O15/c1-6-18(2)12-13-23(36)17-24(37)47-27-26(38)32(48-28(29(39)40)33(45,30(41)42)34(27,49-32)31(43)44)15-14-19(3)25(46-21(5)35)20(4)16-22-10-8-7-9-11-22/h7-11,18,20,23,25-28,36,38,45H,3,6,12-17H2,1-2,4-5H3,(H,39,40)(H,41,42)(H,43,44) |
| InChI Key | VBEUCAGQDLFDCH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H46O15 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.28367076 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/61e27b20-865b-11ee-b995-0136f87569d0.jpg "2D Structure of 1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8703 | 87.03% |
| Caco-2 | - | 0.8647 | 86.47% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6598 | 65.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8382 | 83.82% |
| OATP1B3 inhibitior | + | 0.8049 | 80.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6343 | 63.43% |
| P-glycoprotein inhibitior | + | 0.7360 | 73.60% |
| P-glycoprotein substrate | + | 0.7160 | 71.60% |
| CYP3A4 substrate | + | 0.6920 | 69.20% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | + | 0.7045 | 70.45% |
| CYP2C9 inhibition | - | 0.6995 | 69.95% |
| CYP2C19 inhibition | - | 0.6835 | 68.35% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.8282 | 82.82% |
| CYP2C8 inhibition | + | 0.7549 | 75.49% |
| CYP inhibitory promiscuity | - | 0.8925 | 89.25% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6051 | 60.51% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9137 | 91.37% |
| Skin irritation | - | 0.5137 | 51.37% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3677 | 36.77% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5277 | 52.77% |
| skin sensitisation | - | 0.8539 | 85.39% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5551 | 55.51% |
| Acute Oral Toxicity (c) | II | 0.3454 | 34.54% |
| Estrogen receptor binding | + | 0.8029 | 80.29% |
| Androgen receptor binding | + | 0.7387 | 73.87% |
| Thyroid receptor binding | + | 0.5573 | 55.73% |
| Glucocorticoid receptor binding | + | 0.7415 | 74.15% |
| Aromatase binding | + | 0.6157 | 61.57% |
| PPAR gamma | + | 0.7043 | 70.43% |
| Honey bee toxicity | - | 0.7169 | 71.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 98.94% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.88% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.87% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.55% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.36% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.44% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.41% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.01% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.71% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.69% | 97.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.18% | 94.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.58% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.70% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.65% | 94.23% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.42% | 82.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.25% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.13% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.06% | 91.19% |
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 | 85143584 |
| LOTUS | LTS0165751 |
| wikiData | Q104199186 |