[(9S)-11-acetyloxy-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
| Internal ID | 50a56639-88c9-439c-ac42-ceb95d0a8dc8 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(9S)-11-acetyloxy-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate |
| SMILES (Canonical) | CC1C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)OC)OC(=O)C |
| SMILES (Isomeric) | CC1C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C([C@@]1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)OC)OC(=O)C |
| InChI | InChI=1S/C33H38O11/c1-17-26(43-18(2)34)20-15-22(37-4)27(39-6)29(41-8)24(20)25-21(16-23(38-5)28(40-7)30(25)42-9)31(33(17,3)36)44-32(35)19-13-11-10-12-14-19/h10-17,26,31,36H,1-9H3/t17?,26?,31?,33-/m0/s1 |
| InChI Key | KXPCWLUANLWUAO-MJZZQZEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38O11 |
| Molecular Weight | 610.60 g/mol |
| Exact Mass | 610.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(9S)-11-acetyloxy-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f078f380-85ec-11ee-8cd5-8ff09f489ee8.jpg "2D Structure of [(9S)-11-acetyloxy-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.5642 | 56.42% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7979 | 79.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8519 | 85.19% |
| OATP1B3 inhibitior | + | 0.9044 | 90.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9718 | 97.18% |
| P-glycoprotein inhibitior | + | 0.8990 | 89.90% |
| P-glycoprotein substrate | - | 0.5742 | 57.42% |
| CYP3A4 substrate | + | 0.6443 | 64.43% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.8452 | 84.52% |
| CYP3A4 inhibition | - | 0.7924 | 79.24% |
| CYP2C9 inhibition | - | 0.9619 | 96.19% |
| CYP2C19 inhibition | - | 0.9829 | 98.29% |
| CYP2D6 inhibition | - | 0.9488 | 94.88% |
| CYP1A2 inhibition | - | 0.6121 | 61.21% |
| CYP2C8 inhibition | + | 0.8425 | 84.25% |
| CYP inhibitory promiscuity | - | 0.9251 | 92.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8895 | 88.95% |
| Carcinogenicity (trinary) | Non-required | 0.4979 | 49.79% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8647 | 86.47% |
| Skin irritation | - | 0.7226 | 72.26% |
| Skin corrosion | - | 0.9725 | 97.25% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4451 | 44.51% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9324 | 93.24% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6873 | 68.73% |
| Acute Oral Toxicity (c) | II | 0.6070 | 60.70% |
| Estrogen receptor binding | + | 0.8245 | 82.45% |
| Androgen receptor binding | + | 0.7057 | 70.57% |
| Thyroid receptor binding | + | 0.6929 | 69.29% |
| Glucocorticoid receptor binding | + | 0.7937 | 79.37% |
| Aromatase binding | - | 0.5198 | 51.98% |
| PPAR gamma | + | 0.7496 | 74.96% |
| Honey bee toxicity | - | 0.7738 | 77.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5004 | 50.04% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.98% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.07% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.23% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.79% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.32% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.11% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.30% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.97% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.74% | 94.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.26% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.48% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.25% | 99.23% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.72% | 97.53% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.37% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 138112614 |
| LOTUS | LTS0154922 |
| wikiData | Q105147446 |