Longirostrerone B
| Internal ID | 508b1608-27e7-4f30-aa61-bdf7f61c5204 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (7R,8S)-7-hydroxy-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methyl-8-[(3E,5E)-5,7,9-trimethyl-2-oxoundeca-3,5-dienyl]-8H-isochromen-6-one |
| SMILES (Canonical) | CCC(C)CC(C)C=C(C)C=CC(=O)CC1C2=COC(=CC2=CC(=O)C1(C)O)C3C(CC(CC3=O)O)C |
| SMILES (Isomeric) | CCC(C)CC(C)/C=C(\C)/C=C/C(=O)C[C@H]1C2=COC(=CC2=CC(=O)[C@]1(C)O)[C@@H]3[C@H](C[C@H](CC3=O)O)C |
| InChI | InChI=1S/C31H42O6/c1-7-18(2)10-20(4)11-19(3)8-9-23(32)15-26-25-17-37-28(13-22(25)14-29(35)31(26,6)36)30-21(5)12-24(33)16-27(30)34/h8-9,11,13-14,17-18,20-21,24,26,30,33,36H,7,10,12,15-16H2,1-6H3/b9-8+,19-11+/t18?,20?,21-,24+,26-,30+,31+/m0/s1 |
| InChI Key | PZWVXQVKPAZYRZ-GIIUFEGQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H42O6 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| CHEBI:68981 |
| longirostreroneB |
| CHEMBL1939683 |
| Q27104962 |
| (7R,8S)-7-hydroxy-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methyl-8-[(3E,5E)-5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl]-7,8-dihydro-6H-isochromen-6-one |
| 7-hydroxy-3-(4-hydroxy-6-methyl-2-oxocyclohexyl)-8-(5,7,9-trimethylundeca-3,5-dienoyl)-(7R)-7-methyl-8-hydro-7H-furo-[2,3-h]isochromene-6,18-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.7548 | 75.48% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6476 | 64.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7994 | 79.94% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8968 | 89.68% |
| P-glycoprotein inhibitior | + | 0.8260 | 82.60% |
| P-glycoprotein substrate | + | 0.7001 | 70.01% |
| CYP3A4 substrate | + | 0.6851 | 68.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.6798 | 67.98% |
| CYP2C9 inhibition | - | 0.8608 | 86.08% |
| CYP2C19 inhibition | - | 0.8466 | 84.66% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.9307 | 93.07% |
| CYP2C8 inhibition | + | 0.5782 | 57.82% |
| CYP inhibitory promiscuity | - | 0.8576 | 85.76% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9483 | 94.83% |
| Skin irritation | - | 0.5445 | 54.45% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5533 | 55.33% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5321 | 53.21% |
| skin sensitisation | - | 0.7866 | 78.66% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6586 | 65.86% |
| Acute Oral Toxicity (c) | III | 0.3856 | 38.56% |
| Estrogen receptor binding | + | 0.7577 | 75.77% |
| Androgen receptor binding | + | 0.7588 | 75.88% |
| Thyroid receptor binding | + | 0.5545 | 55.45% |
| Glucocorticoid receptor binding | + | 0.7274 | 72.74% |
| Aromatase binding | + | 0.5366 | 53.66% |
| PPAR gamma | + | 0.6693 | 66.93% |
| Honey bee toxicity | - | 0.7600 | 76.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5402 | 54.02% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.39% | 95.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.04% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.68% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.56% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.09% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.82% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.10% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.13% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.03% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.37% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.06% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.81% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.40% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.15% | 93.67% |
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 | 56833383 |
| LOTUS | LTS0143549 |
| wikiData | Q27104962 |