(1R,13S)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaen-13-ol
| Internal ID | 3e6ffc83-bcfc-4e09-945a-4dad003b8f77 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (1R,13S)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaen-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12O6/c19-18-7-21-13-5-12-9(1-2-20-12)3-10(13)17(18)24-14-6-16-15(4-11(14)18)22-8-23-16/h1-6,17,19H,7-8H2/t17-,18-/m1/s1 |
| InChI Key | QVTNCCTYKIEOIS-QZTJIDSGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H12O6 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 70.30 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,13S)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaen-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/cc9a0660-86bf-11ee-a3b4-596c5d223293.jpg "2D Structure of (1R,13S)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaen-13-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | + | 0.5836 | 58.36% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6171 | 61.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4622 | 46.22% |
| P-glycoprotein inhibitior | + | 0.5876 | 58.76% |
| P-glycoprotein substrate | - | 0.8106 | 81.06% |
| CYP3A4 substrate | + | 0.5090 | 50.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7341 | 73.41% |
| CYP3A4 inhibition | - | 0.6915 | 69.15% |
| CYP2C9 inhibition | - | 0.8320 | 83.20% |
| CYP2C19 inhibition | - | 0.6177 | 61.77% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | - | 0.6024 | 60.24% |
| CYP2C8 inhibition | - | 0.5645 | 56.45% |
| CYP inhibitory promiscuity | - | 0.7612 | 76.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Warning | 0.4640 | 46.40% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | + | 0.5669 | 56.69% |
| Skin irritation | - | 0.7145 | 71.45% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7024 | 70.24% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7396 | 73.96% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4757 | 47.57% |
| Acute Oral Toxicity (c) | III | 0.6208 | 62.08% |
| Estrogen receptor binding | + | 0.8723 | 87.23% |
| Androgen receptor binding | + | 0.7473 | 74.73% |
| Thyroid receptor binding | + | 0.5920 | 59.20% |
| Glucocorticoid receptor binding | + | 0.7401 | 74.01% |
| Aromatase binding | + | 0.7072 | 70.72% |
| PPAR gamma | + | 0.9078 | 90.78% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4076 | 40.76% |
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 | 97.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 90.93% | 89.76% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.75% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.82% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.45% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.95% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.94% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.53% | 80.96% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.98% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.30% | 100.00% |
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 | 163069724 |
| LOTUS | LTS0062647 |
| wikiData | Q105228903 |