(1R,2R,15R,17S)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
| Internal ID | 6bb86f80-6bf8-4966-9630-efaa598b240d |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | (1R,2R,15R,17S)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H28O6/c1-14-8-6-10-18-20(14)25-22(27(31)33-18)16-12-30(5)13-17(24(16)29(3,4)35-25)23-26(36-30)21-15(2)9-7-11-19(21)34-28(23)32/h6-11,16-17,24H,12-13H2,1-5H3/t16-,17-,24+,30+/m0/s1 |
| InChI Key | KWMLMQWHPIAPEG-MPFSAXHDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H28O6 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 6.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2R,15R,17S)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1419e7b0-857c-11ee-9748-4773e70e481f.jpg "2D Structure of (1R,2R,15R,17S)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.5487 | 54.87% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7047 | 70.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9190 | 91.90% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9683 | 96.83% |
| P-glycoprotein inhibitior | + | 0.8453 | 84.53% |
| P-glycoprotein substrate | - | 0.6669 | 66.69% |
| CYP3A4 substrate | + | 0.5976 | 59.76% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.8205 | 82.05% |
| CYP3A4 inhibition | - | 0.8284 | 82.84% |
| CYP2C9 inhibition | - | 0.5830 | 58.30% |
| CYP2C19 inhibition | - | 0.7350 | 73.50% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.7051 | 70.51% |
| CYP2C8 inhibition | - | 0.6852 | 68.52% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6257 | 62.57% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8637 | 86.37% |
| Skin irritation | - | 0.7991 | 79.91% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8611 | 86.11% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5168 | 51.68% |
| skin sensitisation | - | 0.8268 | 82.68% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5854 | 58.54% |
| Acute Oral Toxicity (c) | III | 0.6737 | 67.37% |
| Estrogen receptor binding | + | 0.8448 | 84.48% |
| Androgen receptor binding | + | 0.7872 | 78.72% |
| Thyroid receptor binding | + | 0.5758 | 57.58% |
| Glucocorticoid receptor binding | + | 0.8358 | 83.58% |
| Aromatase binding | + | 0.5460 | 54.60% |
| PPAR gamma | + | 0.7548 | 75.48% |
| Honey bee toxicity | - | 0.8604 | 86.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 95.59% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.54% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.48% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.42% | 94.73% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.21% | 96.39% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.02% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.90% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.79% | 96.77% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.65% | 90.93% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.40% | 92.51% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.87% | 85.30% |
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 | 163191067 |
| LOTUS | LTS0105520 |
| wikiData | Q105147027 |