6beta-Hydroxyeremophilenolide
| Internal ID | dc1a1bce-80c6-4e4f-a11c-6a14bdac1c53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4S,4aR,5S,8aR,9aS)-4-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1CCCC2C1(C(C3=C(C(=O)OC3C2)C)O)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1([C@@H](C3=C(C(=O)O[C@H]3C2)C)O)C |
| InChI | InChI=1S/C15H22O3/c1-8-5-4-6-10-7-11-12(9(2)14(17)18-11)13(16)15(8,10)3/h8,10-11,13,16H,4-7H2,1-3H3/t8-,10+,11-,13+,15+/m0/s1 |
| InChI Key | YDCNBSJHGGIZNP-WGGGYHPKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 10250-03-0 |
| 4a,5,6,7,8,8a,9,9a-Octahydro-4-hydroxy-3,4a,5-trimethylnaphtho(2,3-b)furan-2(4H)-one (4S-(4alpha,4aalpha,5alpha,8aalpha,9aalpha))- |
| Naphtho(2,3-b)furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-4-hydroxy-3,4a,5-trimethyl-, (4S-(4alpha,4aalpha,5alpha,8aalpha,9aalpha))- |
| DTXSID40907625 |
| 4-Hydroxy-3,4a,5-trimethyl-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one |
| (4S)-3,4abeta,5beta-Trimethyl-4beta-hydroxy-2,4,4a,5,6,7,8,8abeta,9,9abeta-decahydronaphtho[2,3-b]furan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9047 | 90.47% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5975 | 59.75% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9715 | 97.15% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8872 | 88.72% |
| P-glycoprotein inhibitior | - | 0.8929 | 89.29% |
| P-glycoprotein substrate | - | 0.8366 | 83.66% |
| CYP3A4 substrate | + | 0.5674 | 56.74% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.7214 | 72.14% |
| CYP2C9 inhibition | - | 0.8950 | 89.50% |
| CYP2C19 inhibition | - | 0.7761 | 77.61% |
| CYP2D6 inhibition | - | 0.9587 | 95.87% |
| CYP1A2 inhibition | + | 0.7052 | 70.52% |
| CYP2C8 inhibition | - | 0.8897 | 88.97% |
| CYP inhibitory promiscuity | - | 0.8734 | 87.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4413 | 44.13% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9174 | 91.74% |
| Skin irritation | + | 0.6760 | 67.60% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.7264 | 72.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5800 | 58.00% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6575 | 65.75% |
| skin sensitisation | - | 0.7440 | 74.40% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6359 | 63.59% |
| Acute Oral Toxicity (c) | III | 0.5812 | 58.12% |
| Estrogen receptor binding | + | 0.6308 | 63.08% |
| Androgen receptor binding | - | 0.5781 | 57.81% |
| Thyroid receptor binding | + | 0.5926 | 59.26% |
| Glucocorticoid receptor binding | + | 0.5957 | 59.57% |
| Aromatase binding | - | 0.7121 | 71.21% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9149 | 91.49% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.25% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.23% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.55% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.31% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.33% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.09% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.07% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.87% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.19% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.10% | 98.95% |
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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| PubChem | 14866157 |
| NPASS | NPC58082 |
| LOTUS | LTS0103819 |
| wikiData | Q82876751 |