18-Hydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-5-one
| Internal ID | c382b549-a6c2-493b-8295-2922a7edae46 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 18-hydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-5-one |
| SMILES (Canonical) | CC1=CC(=O)C2=C(O1)OC3(CCC4C5(CCC(C(C5CCC4(C3C2)C)(C)C)O)C)C |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(O1)OC3(CCC4C5(CCC(C(C5CCC4(C3C2)C)(C)C)O)C)C |
| InChI | InChI=1S/C26H38O4/c1-15-13-17(27)16-14-20-25(5)10-7-18-23(2,3)21(28)9-11-24(18,4)19(25)8-12-26(20,6)30-22(16)29-15/h13,18-21,28H,7-12,14H2,1-6H3 |
| InChI Key | PSHUZQHBLAPAMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O4 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 18-Hydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/243c66c0-87a6-11ee-9913-397f1d5b107e.jpg "2D Structure of 18-Hydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | + | 0.5732 | 57.32% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8132 | 81.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.8119 | 81.19% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9713 | 97.13% |
| P-glycoprotein inhibitior | - | 0.5396 | 53.96% |
| P-glycoprotein substrate | - | 0.8072 | 80.72% |
| CYP3A4 substrate | + | 0.6583 | 65.83% |
| CYP2C9 substrate | - | 0.6166 | 61.66% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.8244 | 82.44% |
| CYP2C9 inhibition | - | 0.8693 | 86.93% |
| CYP2C19 inhibition | - | 0.8607 | 86.07% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.5509 | 55.09% |
| CYP2C8 inhibition | - | 0.7409 | 74.09% |
| CYP inhibitory promiscuity | - | 0.9813 | 98.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6695 | 66.95% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.6235 | 62.35% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8275 | 82.75% |
| Micronuclear | - | 0.8641 | 86.41% |
| Hepatotoxicity | - | 0.5559 | 55.59% |
| skin sensitisation | - | 0.8618 | 86.18% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7007 | 70.07% |
| Acute Oral Toxicity (c) | III | 0.5296 | 52.96% |
| Estrogen receptor binding | + | 0.7893 | 78.93% |
| Androgen receptor binding | + | 0.6189 | 61.89% |
| Thyroid receptor binding | + | 0.7171 | 71.71% |
| Glucocorticoid receptor binding | + | 0.8617 | 86.17% |
| Aromatase binding | + | 0.8457 | 84.57% |
| PPAR gamma | + | 0.6630 | 66.30% |
| Honey bee toxicity | - | 0.8432 | 84.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 95.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.93% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.15% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.88% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.63% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.44% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.69% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.09% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.96% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.02% | 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 | 139587756 |
| LOTUS | LTS0265834 |
| wikiData | Q77573299 |