(7S)-7-(hydroxymethyl)-5,7-dimethyl-3,4,6,8-tetrahydrocyclopenta[g]isochromen-1-one
| Internal ID | a5e2e4ad-c6ac-4589-a77c-885ff56c4092 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (7S)-7-(hydroxymethyl)-5,7-dimethyl-3,4,6,8-tetrahydrocyclopenta[g]isochromen-1-one |
| SMILES (Canonical) | CC1=C2CC(CC2=CC3=C1CCOC3=O)(C)CO |
| SMILES (Isomeric) | CC1=C2C[C@@](CC2=CC3=C1CCOC3=O)(C)CO |
| InChI | InChI=1S/C15H18O3/c1-9-11-3-4-18-14(17)12(11)5-10-6-15(2,8-16)7-13(9)10/h5,16H,3-4,6-8H2,1-2H3/t15-/m0/s1 |
| InChI Key | ZAXYODGMXBVXFP-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (7S)-7-(hydroxymethyl)-5,7-dimethyl-3,4,6,8-tetrahydrocyclopenta[g]isochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/7s-7-hydroxymethyl-57-dimethyl-3468-tetrahydrocyclopentagisochromen-1-one.jpg "2D Structure of (7S)-7-(hydroxymethyl)-5,7-dimethyl-3,4,6,8-tetrahydrocyclopenta[g]isochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.8586 | 85.86% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6793 | 67.93% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8933 | 89.33% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.5102 | 51.02% |
| BSEP inhibitior | - | 0.6269 | 62.69% |
| P-glycoprotein inhibitior | - | 0.9380 | 93.80% |
| P-glycoprotein substrate | - | 0.8761 | 87.61% |
| CYP3A4 substrate | + | 0.5684 | 56.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.8062 | 80.62% |
| CYP2C9 inhibition | - | 0.7643 | 76.43% |
| CYP2C19 inhibition | - | 0.6818 | 68.18% |
| CYP2D6 inhibition | - | 0.8921 | 89.21% |
| CYP1A2 inhibition | - | 0.8261 | 82.61% |
| CYP2C8 inhibition | - | 0.8674 | 86.74% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6796 | 67.96% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | + | 0.8433 | 84.33% |
| Skin irritation | - | 0.8608 | 86.08% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6648 | 66.48% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5207 | 52.07% |
| skin sensitisation | - | 0.8839 | 88.39% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7170 | 71.70% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5488 | 54.88% |
| Acute Oral Toxicity (c) | III | 0.6160 | 61.60% |
| Estrogen receptor binding | + | 0.6764 | 67.64% |
| Androgen receptor binding | + | 0.6694 | 66.94% |
| Thyroid receptor binding | - | 0.5607 | 56.07% |
| Glucocorticoid receptor binding | - | 0.4712 | 47.12% |
| Aromatase binding | - | 0.6360 | 63.60% |
| PPAR gamma | + | 0.6372 | 63.72% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9596 | 95.96% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.21% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.51% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.60% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.79% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.52% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.12% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.80% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.85% | 93.04% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.69% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.32% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.22% | 99.17% |
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 | 16095092 |
| LOTUS | LTS0092444 |
| wikiData | Q105370314 |