(8S,8aS,12aR)-8-[(R)-hydroxy-(7-hydroxy-2-oxochromen-8-yl)methyl]-8a,11-dimethyl-8,9,10,12a-tetrahydroisochromeno[3,4-h]chromen-2-one
| Internal ID | c6f7b0a0-50e7-4f03-80fe-0686fe57039b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | (8S,8aS,12aR)-8-[(R)-hydroxy-(7-hydroxy-2-oxochromen-8-yl)methyl]-8a,11-dimethyl-8,9,10,12a-tetrahydroisochromeno[3,4-h]chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24O7/c1-14-11-12-28(2)17(13-14)22-19(8-4-16-6-10-20(30)34-25(16)22)33-27(28)24(32)23-18(29)7-3-15-5-9-21(31)35-26(15)23/h3-10,13,17,24,27,29,32H,11-12H2,1-2H3/t17-,24+,27+,28-/m0/s1 |
| InChI Key | XGNSVHRNEPBIRB-AHBJFJDNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H24O7 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (8S,8aS,12aR)-8-[(R)-hydroxy-(7-hydroxy-2-oxochromen-8-yl)methyl]-8a,11-dimethyl-8,9,10,12a-tetrahydroisochromeno[3,4-h]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/cf7b6f00-8438-11ee-aa62-112c74194a99.jpg "2D Structure of (8S,8aS,12aR)-8-[(R)-hydroxy-(7-hydroxy-2-oxochromen-8-yl)methyl]-8a,11-dimethyl-8,9,10,12a-tetrahydroisochromeno[3,4-h]chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8770 | 87.70% |
| Caco-2 | - | 0.7372 | 73.72% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6405 | 64.05% |
| OATP2B1 inhibitior | - | 0.5763 | 57.63% |
| OATP1B1 inhibitior | + | 0.8941 | 89.41% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8569 | 85.69% |
| BSEP inhibitior | + | 0.9151 | 91.51% |
| P-glycoprotein inhibitior | + | 0.7893 | 78.93% |
| P-glycoprotein substrate | - | 0.7374 | 73.74% |
| CYP3A4 substrate | + | 0.6416 | 64.16% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.8003 | 80.03% |
| CYP3A4 inhibition | - | 0.7953 | 79.53% |
| CYP2C9 inhibition | - | 0.5196 | 51.96% |
| CYP2C19 inhibition | - | 0.7149 | 71.49% |
| CYP2D6 inhibition | - | 0.7925 | 79.25% |
| CYP1A2 inhibition | - | 0.5090 | 50.90% |
| CYP2C8 inhibition | + | 0.4817 | 48.17% |
| CYP inhibitory promiscuity | - | 0.6327 | 63.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5607 | 56.07% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8987 | 89.87% |
| Skin irritation | - | 0.6171 | 61.71% |
| Skin corrosion | - | 0.8815 | 88.15% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8390 | 83.90% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| skin sensitisation | - | 0.7647 | 76.47% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8055 | 80.55% |
| Acute Oral Toxicity (c) | III | 0.3824 | 38.24% |
| Estrogen receptor binding | + | 0.8233 | 82.33% |
| Androgen receptor binding | + | 0.7991 | 79.91% |
| Thyroid receptor binding | - | 0.5606 | 56.06% |
| Glucocorticoid receptor binding | + | 0.8616 | 86.16% |
| Aromatase binding | + | 0.6501 | 65.01% |
| PPAR gamma | + | 0.7299 | 72.99% |
| Honey bee toxicity | - | 0.7983 | 79.83% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 96.38% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.78% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 90.01% | 91.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.01% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.95% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.94% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.79% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.30% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.59% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.96% | 85.30% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.65% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.55% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.18% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.86% | 93.99% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.33% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.06% | 96.38% |
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 | 162941203 |
| LOTUS | LTS0179558 |
| wikiData | Q105327695 |