Tricycloalternarene 14b
| Internal ID | f2d25916-3a99-42a3-ba81-fb1784f4688b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3aS,7R,9aR)-7-hydroxy-1-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-13(6-5-10-20(2,3)24)14-9-11-21(4)16(14)12-15-18(25-21)8-7-17(22)19(15)23/h5,9-10,13,16-17,22,24H,6-8,11-12H2,1-4H3/b10-5+/t13-,16+,17+,21-/m0/s1 |
| InChI Key | UGVHYWGUKVKPFV-QORLPBKTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.6320 | 63.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7604 | 76.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6314 | 63.14% |
| BSEP inhibitior | + | 0.8466 | 84.66% |
| P-glycoprotein inhibitior | - | 0.7780 | 77.80% |
| P-glycoprotein substrate | - | 0.6419 | 64.19% |
| CYP3A4 substrate | + | 0.6408 | 64.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8810 | 88.10% |
| CYP3A4 inhibition | - | 0.7547 | 75.47% |
| CYP2C9 inhibition | - | 0.8838 | 88.38% |
| CYP2C19 inhibition | - | 0.8366 | 83.66% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8145 | 81.45% |
| CYP2C8 inhibition | - | 0.7853 | 78.53% |
| CYP inhibitory promiscuity | - | 0.8744 | 87.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6298 | 62.98% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9375 | 93.75% |
| Skin irritation | + | 0.6239 | 62.39% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6398 | 63.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4598 | 45.98% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7914 | 79.14% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7161 | 71.61% |
| Acute Oral Toxicity (c) | I | 0.4414 | 44.14% |
| Estrogen receptor binding | + | 0.7591 | 75.91% |
| Androgen receptor binding | - | 0.5377 | 53.77% |
| Thyroid receptor binding | + | 0.7016 | 70.16% |
| Glucocorticoid receptor binding | + | 0.9296 | 92.96% |
| Aromatase binding | + | 0.6637 | 66.37% |
| PPAR gamma | + | 0.5680 | 56.80% |
| Honey bee toxicity | - | 0.8396 | 83.96% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9696 | 96.96% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.85% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.56% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.02% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.79% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.16% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.55% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.51% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.90% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.80% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.55% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.44% | 90.71% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.80% | 99.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.30% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.60% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.92% | 96.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.68% | 98.75% |
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 | 146684117 |
| LOTUS | LTS0047053 |
| wikiData | Q105272587 |