5-[(6b-hydroxy-4,4,6a,11b-tetramethyl-9,10-dioxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-benzo[a]fluoren-8-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
| Internal ID | ebcf002d-8c8e-46d9-9c68-980c6abbc8cb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids |
| IUPAC Name | 5-[(6b-hydroxy-4,4,6a,11b-tetramethyl-9,10-dioxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-benzo[a]fluoren-8-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC4C3(C=C(C(=O)C4=O)COC(=O)CC(C)(CC(=O)O)O)O)C)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC3(C2CC4C3(C=C(C(=O)C4=O)COC(=O)CC(C)(CC(=O)O)O)O)C)C)C |
| InChI | InChI=1S/C28H40O8/c1-24(2)8-6-9-26(4)18(24)7-10-27(5)19(26)11-17-23(33)22(32)16(12-28(17,27)35)15-36-21(31)14-25(3,34)13-20(29)30/h12,17-19,34-35H,6-11,13-15H2,1-5H3,(H,29,30) |
| InChI Key | VBYFVFMZJVTSHX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O8 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-[(6b-hydroxy-4,4,6a,11b-tetramethyl-9,10-dioxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-benzo[a]fluoren-8-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ad0a5bd0-83ea-11ee-8454-436959928eea.jpg "2D Structure of 5-[(6b-hydroxy-4,4,6a,11b-tetramethyl-9,10-dioxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-benzo[a]fluoren-8-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.7172 | 71.72% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8674 | 86.74% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.8080 | 80.80% |
| OATP1B3 inhibitior | + | 0.8822 | 88.22% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7057 | 70.57% |
| BSEP inhibitior | + | 0.8242 | 82.42% |
| P-glycoprotein inhibitior | + | 0.5962 | 59.62% |
| P-glycoprotein substrate | - | 0.6944 | 69.44% |
| CYP3A4 substrate | + | 0.7048 | 70.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9130 | 91.30% |
| CYP3A4 inhibition | - | 0.9044 | 90.44% |
| CYP2C9 inhibition | - | 0.6997 | 69.97% |
| CYP2C19 inhibition | - | 0.9112 | 91.12% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.9234 | 92.34% |
| CYP2C8 inhibition | + | 0.5288 | 52.88% |
| CYP inhibitory promiscuity | - | 0.8758 | 87.58% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7018 | 70.18% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | + | 0.6007 | 60.07% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6693 | 66.93% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5936 | 59.36% |
| skin sensitisation | - | 0.8909 | 89.09% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7803 | 78.03% |
| Acute Oral Toxicity (c) | III | 0.4204 | 42.04% |
| Estrogen receptor binding | + | 0.6900 | 69.00% |
| Androgen receptor binding | + | 0.6996 | 69.96% |
| Thyroid receptor binding | + | 0.5552 | 55.52% |
| Glucocorticoid receptor binding | + | 0.8199 | 81.99% |
| Aromatase binding | + | 0.7838 | 78.38% |
| PPAR gamma | - | 0.5492 | 54.92% |
| Honey bee toxicity | - | 0.8426 | 84.26% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 99.38% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.26% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.99% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.79% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.91% | 94.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.82% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.89% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.52% | 94.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.31% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.01% | 91.07% |
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 | 73007789 |
| LOTUS | LTS0126759 |
| wikiData | Q104199209 |