Tricycloalternarene D
| Internal ID | d26c9658-90ac-476d-a37e-ebb72cd6c322 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (3aS,7S,9aR)-7-hydroxy-3a-methyl-1-[6-(2-oxopropoxy)heptan-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O5/c1-14(6-5-7-16(3)27-13-15(2)24)17-10-11-23(4)19(17)12-18-21(28-23)9-8-20(25)22(18)26/h10,14,16,19-20,25H,5-9,11-13H2,1-4H3/t14?,16?,19-,20+,23+/m1/s1 |
| InChI Key | JJJIYVRGEHVHMY-FSFYIAILSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.5625 | 56.25% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8492 | 84.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9689 | 96.89% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5508 | 55.08% |
| BSEP inhibitior | + | 0.8043 | 80.43% |
| P-glycoprotein inhibitior | - | 0.5059 | 50.59% |
| P-glycoprotein substrate | + | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.7615 | 76.15% |
| CYP2C9 inhibition | - | 0.8720 | 87.20% |
| CYP2C19 inhibition | - | 0.8814 | 88.14% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.8342 | 83.42% |
| CYP2C8 inhibition | - | 0.7482 | 74.82% |
| CYP inhibitory promiscuity | - | 0.9120 | 91.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6837 | 68.37% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | + | 0.6394 | 63.94% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.6244 | 62.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4073 | 40.73% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.9249 | 92.49% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4529 | 45.29% |
| Acute Oral Toxicity (c) | III | 0.4645 | 46.45% |
| Estrogen receptor binding | + | 0.8148 | 81.48% |
| Androgen receptor binding | - | 0.4834 | 48.34% |
| Thyroid receptor binding | + | 0.5651 | 56.51% |
| Glucocorticoid receptor binding | + | 0.8786 | 87.86% |
| Aromatase binding | + | 0.5949 | 59.49% |
| PPAR gamma | + | 0.5322 | 53.22% |
| Honey bee toxicity | - | 0.8490 | 84.90% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.98% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.78% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.61% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.01% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.81% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.63% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.35% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.79% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.90% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.84% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.75% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.69% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.62% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.25% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.81% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.60% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583213 |
| LOTUS | LTS0153314 |
| wikiData | Q75057145 |