7,9-dihydroxy-15-[1-hydroxy-1,3,3,6-tetramethyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid
| Internal ID | 4d965f70-cbd4-4b4b-8e37-93e53534b9ad |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 7,9-dihydroxy-15-[1-hydroxy-1,3,3,6-tetramethyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H48O6/c1-24(14-20-34(41)42)13-19-33(40)26(3)32(39)12-10-8-7-9-11-29-25(2)21-31-35(36(4,5)23-37(31,6)43)30(29)22-27-15-17-28(38)18-16-27/h7-18,20-22,26,29-33,35,39-40,43H,19,23H2,1-6H3,(H,41,42) |
| InChI Key | VFIKYXAGOXCBHD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H48O6 |
| Molecular Weight | 588.80 g/mol |
| Exact Mass | 588.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 7,9-dihydroxy-15-[1-hydroxy-1,3,3,6-tetramethyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bbcb8ae0-8585-11ee-905b-63e5abe6cb0b.jpg "2D Structure of 7,9-dihydroxy-15-[1-hydroxy-1,3,3,6-tetramethyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.8307 | 83.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6289 | 62.89% |
| OATP2B1 inhibitior | - | 0.7113 | 71.13% |
| OATP1B1 inhibitior | + | 0.8318 | 83.18% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9090 | 90.90% |
| P-glycoprotein inhibitior | + | 0.7231 | 72.31% |
| P-glycoprotein substrate | + | 0.6583 | 65.83% |
| CYP3A4 substrate | + | 0.6963 | 69.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9056 | 90.56% |
| CYP3A4 inhibition | - | 0.8391 | 83.91% |
| CYP2C9 inhibition | - | 0.9023 | 90.23% |
| CYP2C19 inhibition | - | 0.8995 | 89.95% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.9280 | 92.80% |
| CYP2C8 inhibition | + | 0.6116 | 61.16% |
| CYP inhibitory promiscuity | - | 0.7293 | 72.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9411 | 94.11% |
| Carcinogenicity (trinary) | Non-required | 0.5773 | 57.73% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | + | 0.5504 | 55.04% |
| Skin corrosion | - | 0.9015 | 90.15% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8133 | 81.33% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5924 | 59.24% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4832 | 48.32% |
| Acute Oral Toxicity (c) | I | 0.6033 | 60.33% |
| Estrogen receptor binding | + | 0.7338 | 73.38% |
| Androgen receptor binding | + | 0.6639 | 66.39% |
| Thyroid receptor binding | + | 0.6554 | 65.54% |
| Glucocorticoid receptor binding | + | 0.7123 | 71.23% |
| Aromatase binding | - | 0.5134 | 51.34% |
| PPAR gamma | + | 0.6586 | 65.86% |
| Honey bee toxicity | - | 0.8051 | 80.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.78% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.29% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.03% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.42% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.59% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.56% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.13% | 96.90% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.07% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.98% | 91.49% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.93% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.72% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.13% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.05% | 90.71% |
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 | 76044700 |
| LOTUS | LTS0174305 |
| wikiData | Q104199312 |