(1R,15R,18R)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol
| Internal ID | 04c815a5-3d45-4fd9-8707-46ddd3fc7c5d |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (1R,15R,18R)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O7/c1-11-13-7-12-8-15(24)20(26-3)22(28-5)17(12)18-14(19(11)30-10-13)9-16(25-2)21(27-4)23(18)29-6/h8-9,11,13,19,24H,7,10H2,1-6H3/t11-,13+,19-/m1/s1 |
| InChI Key | XJUOGJHZZOCIGO-RGIROJJOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1R,15R,18R)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3602d660-853a-11ee-8318-f3d8b7ae8ecc.jpg "2D Structure of (1R,15R,18R)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | + | 0.9021 | 90.21% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5952 | 59.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8893 | 88.93% |
| OATP1B3 inhibitior | + | 0.9606 | 96.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7689 | 76.89% |
| P-glycoprotein inhibitior | - | 0.4722 | 47.22% |
| P-glycoprotein substrate | - | 0.7267 | 72.67% |
| CYP3A4 substrate | + | 0.6065 | 60.65% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | + | 0.4515 | 45.15% |
| CYP3A4 inhibition | - | 0.6899 | 68.99% |
| CYP2C9 inhibition | + | 0.6933 | 69.33% |
| CYP2C19 inhibition | + | 0.7111 | 71.11% |
| CYP2D6 inhibition | - | 0.8120 | 81.20% |
| CYP1A2 inhibition | + | 0.9004 | 90.04% |
| CYP2C8 inhibition | + | 0.5293 | 52.93% |
| CYP inhibitory promiscuity | + | 0.7840 | 78.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9308 | 93.08% |
| Carcinogenicity (trinary) | Non-required | 0.4917 | 49.17% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.7942 | 79.42% |
| Skin irritation | - | 0.7667 | 76.67% |
| Skin corrosion | - | 0.9660 | 96.60% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6586 | 65.86% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8167 | 81.67% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8881 | 88.81% |
| Acute Oral Toxicity (c) | III | 0.4710 | 47.10% |
| Estrogen receptor binding | + | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.5761 | 57.61% |
| Thyroid receptor binding | + | 0.7806 | 78.06% |
| Glucocorticoid receptor binding | + | 0.7561 | 75.61% |
| Aromatase binding | - | 0.5178 | 51.78% |
| PPAR gamma | + | 0.7091 | 70.91% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6351 | 63.51% |
| Fish aquatic toxicity | + | 0.9540 | 95.40% |
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 | 97.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.48% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.87% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.27% | 85.14% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 91.67% | 96.76% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.12% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.42% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.33% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.84% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.47% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.80% | 91.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.22% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.73% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.48% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.31% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.22% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.26% | 95.89% |
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 | 101099881 |
| LOTUS | LTS0252426 |
| wikiData | Q105329219 |