13-Acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-3-oxo-17-oxatetracyclo[12.2.1.02,11.05,10]heptadec-2(11)-ene-6-carboxylic acid
| Internal ID | 89f8f3a7-48c0-46cf-8d47-e7111aca14da |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | 13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-3-oxo-17-oxatetracyclo[12.2.1.02,11.05,10]heptadec-2(11)-ene-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O8/c1-16(2)17(3)9-10-18(4)21-15-31(37)26-20(13-25(38-19(5)32)30(21,8)39-31)28(6)12-11-24(34)29(7,27(35)36)23(28)14-22(26)33/h16,18,21,23-25,34,37H,3,9-15H2,1-2,4-8H3,(H,35,36) |
| InChI Key | FCPKMYIJBAOCQU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O8 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 13-Acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-3-oxo-17-oxatetracyclo[12.2.1.02,11.05,10]heptadec-2(11)-ene-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a80a21a0-86bb-11ee-bc05-3dd5d58b53fc.jpg "2D Structure of 13-Acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-3-oxo-17-oxatetracyclo[12.2.1.02,11.05,10]heptadec-2(11)-ene-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | - | 0.7070 | 70.70% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7308 | 73.08% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8261 | 82.61% |
| OATP1B3 inhibitior | - | 0.2251 | 22.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.8626 | 86.26% |
| P-glycoprotein inhibitior | + | 0.7059 | 70.59% |
| P-glycoprotein substrate | + | 0.5493 | 54.93% |
| CYP3A4 substrate | + | 0.7107 | 71.07% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8944 | 89.44% |
| CYP3A4 inhibition | + | 0.6211 | 62.11% |
| CYP2C9 inhibition | - | 0.5170 | 51.70% |
| CYP2C19 inhibition | - | 0.6940 | 69.40% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.7451 | 74.51% |
| CYP2C8 inhibition | + | 0.5652 | 56.52% |
| CYP inhibitory promiscuity | - | 0.8170 | 81.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5923 | 59.23% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9101 | 91.01% |
| Skin irritation | + | 0.5590 | 55.90% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6027 | 60.27% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8439 | 84.39% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5719 | 57.19% |
| Acute Oral Toxicity (c) | I | 0.3604 | 36.04% |
| Estrogen receptor binding | + | 0.7352 | 73.52% |
| Androgen receptor binding | + | 0.6809 | 68.09% |
| Thyroid receptor binding | + | 0.5615 | 56.15% |
| Glucocorticoid receptor binding | + | 0.7875 | 78.75% |
| Aromatase binding | + | 0.7524 | 75.24% |
| PPAR gamma | + | 0.6787 | 67.87% |
| Honey bee toxicity | - | 0.7457 | 74.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.82% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.27% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.96% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.30% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.99% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.34% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.35% | 89.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.27% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.94% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.53% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.52% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.03% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.01% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.26% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.81% | 99.23% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.96% | 82.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.95% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.94% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.66% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.35% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.09% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.00% | 90.17% |
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 | 139583236 |
| LOTUS | LTS0158747 |
| wikiData | Q75057419 |