12beta-hydroxyganoderenic acid F
| Internal ID | 6fce4253-d5f9-400e-ba5e-fcfab073febe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E)-6-[(5R,10S,12S,13R,14R,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h10,15,17,19,25,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10+/t15?,17-,19+,25-,28+,29+,30+/m1/s1 |
| InChI Key | VOPDCPFNKBMDFA-GGBGHHBQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O8 |
| Molecular Weight | 526.60 g/mol |
| Exact Mass | 526.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.7074 | 70.74% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8790 | 87.90% |
| OATP2B1 inhibitior | - | 0.5748 | 57.48% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | - | 0.4296 | 42.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.9080 | 90.80% |
| P-glycoprotein inhibitior | + | 0.6611 | 66.11% |
| P-glycoprotein substrate | - | 0.5896 | 58.96% |
| CYP3A4 substrate | + | 0.6404 | 64.04% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8316 | 83.16% |
| CYP2C9 inhibition | - | 0.9128 | 91.28% |
| CYP2C19 inhibition | - | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.9549 | 95.49% |
| CYP1A2 inhibition | - | 0.9115 | 91.15% |
| CYP2C8 inhibition | - | 0.6337 | 63.37% |
| CYP inhibitory promiscuity | - | 0.8729 | 87.29% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6908 | 69.08% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.9163 | 91.63% |
| Skin irritation | + | 0.6842 | 68.42% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6974 | 69.74% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7926 | 79.26% |
| Acute Oral Toxicity (c) | III | 0.4907 | 49.07% |
| Estrogen receptor binding | + | 0.6855 | 68.55% |
| Androgen receptor binding | + | 0.6979 | 69.79% |
| Thyroid receptor binding | + | 0.6705 | 67.05% |
| Glucocorticoid receptor binding | + | 0.8138 | 81.38% |
| Aromatase binding | + | 0.7633 | 76.33% |
| PPAR gamma | + | 0.6521 | 65.21% |
| Honey bee toxicity | - | 0.8136 | 81.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6790 | 67.90% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.96% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.79% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.54% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.06% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.45% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.17% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.87% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.50% | 91.19% |
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 | 139587802 |
| LOTUS | LTS0083559 |
| wikiData | Q77574380 |