15-(1,2-Dihydroxypent-3-enyl)-5-hydroxy-3,12-dimethyl-8,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,13-pentaen-9-one
| Internal ID | 941c6d0f-62e1-41cd-86af-3ce7ae420613 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins |
| IUPAC Name | 15-(1,2-dihydroxypent-3-enyl)-5-hydroxy-3,12-dimethyl-8,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,13-pentaen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O6/c1-4-5-13(23)19(24)21-7-6-10(2)17(21)16-18(27-21)15-11(3)8-12(22)9-14(15)26-20(16)25/h4-10,13,17,19,22-24H,1-3H3 |
| InChI Key | UOSOGOPJUWRLRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 15-(1,2-Dihydroxypent-3-enyl)-5-hydroxy-3,12-dimethyl-8,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,13-pentaen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/bab9eb00-84c8-11ee-971d-2150ad7b90d7.jpg "2D Structure of 15-(1,2-Dihydroxypent-3-enyl)-5-hydroxy-3,12-dimethyl-8,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,13-pentaen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | - | 0.6555 | 65.55% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7328 | 73.28% |
| OATP2B1 inhibitior | - | 0.7175 | 71.75% |
| OATP1B1 inhibitior | + | 0.8342 | 83.42% |
| OATP1B3 inhibitior | + | 0.9021 | 90.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5931 | 59.31% |
| P-glycoprotein inhibitior | - | 0.5698 | 56.98% |
| P-glycoprotein substrate | - | 0.5315 | 53.15% |
| CYP3A4 substrate | + | 0.6395 | 63.95% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8364 | 83.64% |
| CYP3A4 inhibition | - | 0.7231 | 72.31% |
| CYP2C9 inhibition | - | 0.7825 | 78.25% |
| CYP2C19 inhibition | - | 0.7265 | 72.65% |
| CYP2D6 inhibition | - | 0.8724 | 87.24% |
| CYP1A2 inhibition | - | 0.6570 | 65.70% |
| CYP2C8 inhibition | + | 0.5218 | 52.18% |
| CYP inhibitory promiscuity | - | 0.6721 | 67.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4460 | 44.60% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | - | 0.6583 | 65.83% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5926 | 59.26% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7221 | 72.21% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7030 | 70.30% |
| Acute Oral Toxicity (c) | II | 0.4421 | 44.21% |
| Estrogen receptor binding | + | 0.7545 | 75.45% |
| Androgen receptor binding | + | 0.7329 | 73.29% |
| Thyroid receptor binding | + | 0.6229 | 62.29% |
| Glucocorticoid receptor binding | + | 0.7244 | 72.44% |
| Aromatase binding | + | 0.6601 | 66.01% |
| PPAR gamma | + | 0.6976 | 69.76% |
| Honey bee toxicity | - | 0.7098 | 70.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 98.74% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.18% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.52% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.35% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.71% | 91.49% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.11% | 93.18% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.99% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.84% | 93.65% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.01% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.11% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.99% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814823 |
| LOTUS | LTS0011891 |
| wikiData | Q104198532 |