Didehydroconicol
| Internal ID | 971891f1-bf92-4c32-9ef2-2990eeedb3f7 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Dibenzopyrans |
| IUPAC Name | 6,6,9-trimethylbenzo[c]chromen-2-ol |
| SMILES (Canonical) | CC1=CC2=C(C=C1)C(OC3=C2C=C(C=C3)O)(C)C |
| SMILES (Isomeric) | CC1=CC2=C(C=C1)C(OC3=C2C=C(C=C3)O)(C)C |
| InChI | InChI=1S/C16H16O2/c1-10-4-6-14-12(8-10)13-9-11(17)5-7-15(13)18-16(14,2)3/h4-9,17H,1-3H3 |
| InChI Key | AXYGIQAHRDDHJD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H16O2 |
| Molecular Weight | 240.30 g/mol |
| Exact Mass | 240.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 6,6,9-trimethylbenzo(c)chromen-2-ol |
| 6,6,9-trimethylbenzo[c]chromen-2-ol |
| RefChem:133275 |
| 868279-76-9 |
| CHEMBL447292 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.8039 | 80.39% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6670 | 66.70% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.7979 | 79.79% |
| OATP1B3 inhibitior | + | 0.9815 | 98.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5775 | 57.75% |
| P-glycoprotein inhibitior | - | 0.9122 | 91.22% |
| P-glycoprotein substrate | - | 0.8666 | 86.66% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | + | 0.4084 | 40.84% |
| CYP3A4 inhibition | - | 0.8999 | 89.99% |
| CYP2C9 inhibition | - | 0.6355 | 63.55% |
| CYP2C19 inhibition | - | 0.5727 | 57.27% |
| CYP2D6 inhibition | - | 0.8769 | 87.69% |
| CYP1A2 inhibition | + | 0.8241 | 82.41% |
| CYP2C8 inhibition | + | 0.4486 | 44.86% |
| CYP inhibitory promiscuity | - | 0.6809 | 68.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.6553 | 65.53% |
| Eye corrosion | - | 0.9683 | 96.83% |
| Eye irritation | + | 0.9251 | 92.51% |
| Skin irritation | - | 0.7395 | 73.95% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5112 | 51.12% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6500 | 65.00% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6169 | 61.69% |
| Acute Oral Toxicity (c) | III | 0.8268 | 82.68% |
| Estrogen receptor binding | + | 0.9155 | 91.55% |
| Androgen receptor binding | + | 0.7829 | 78.29% |
| Thyroid receptor binding | + | 0.7731 | 77.31% |
| Glucocorticoid receptor binding | + | 0.7823 | 78.23% |
| Aromatase binding | + | 0.8079 | 80.79% |
| PPAR gamma | + | 0.7740 | 77.40% |
| Honey bee toxicity | - | 0.9472 | 94.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8329 | 83.29% |
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 | 97.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.57% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.97% | 90.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.19% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.25% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.99% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.17% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.50% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.32% | 98.35% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.15% | 94.62% |
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 | 11579599 |
| LOTUS | LTS0185206 |
| wikiData | Q104920903 |