Ganorbiformin F
| Internal ID | 2b5488ef-fc43-48b0-80d7-8bc0062f6b3b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5S,6S)-5-acetyloxy-6-[(5R,7R,10S,13R,14R,17R)-7-methoxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)OC)C)C)C(CC=C(C)C(=O)O)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC)C)C)[C@H](CC=C(C)C(=O)O)OC(=O)C |
| InChI | InChI=1S/C33H50O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-26H,11-18H2,1-9H3,(H,36,37)/t20-,22+,24-,25+,26-,31+,32+,33-/m0/s1 |
| InChI Key | LKKZTONQXUTYEZ-WRTRJBSLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H50O6 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.7246 | 72.46% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8684 | 86.84% |
| OATP2B1 inhibitior | - | 0.5808 | 58.08% |
| OATP1B1 inhibitior | + | 0.7465 | 74.65% |
| OATP1B3 inhibitior | - | 0.4477 | 44.77% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9241 | 92.41% |
| P-glycoprotein inhibitior | + | 0.7904 | 79.04% |
| P-glycoprotein substrate | - | 0.5835 | 58.35% |
| CYP3A4 substrate | + | 0.6902 | 69.02% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.9103 | 91.03% |
| CYP3A4 inhibition | - | 0.7708 | 77.08% |
| CYP2C9 inhibition | - | 0.8295 | 82.95% |
| CYP2C19 inhibition | - | 0.9085 | 90.85% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.7318 | 73.18% |
| CYP2C8 inhibition | + | 0.6877 | 68.77% |
| CYP inhibitory promiscuity | - | 0.8238 | 82.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9620 | 96.20% |
| Carcinogenicity (trinary) | Non-required | 0.6937 | 69.37% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9170 | 91.70% |
| Skin irritation | + | 0.5898 | 58.98% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4031 | 40.31% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7657 | 76.57% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6125 | 61.25% |
| Acute Oral Toxicity (c) | III | 0.7717 | 77.17% |
| Estrogen receptor binding | + | 0.7655 | 76.55% |
| Androgen receptor binding | + | 0.7321 | 73.21% |
| Thyroid receptor binding | + | 0.5944 | 59.44% |
| Glucocorticoid receptor binding | + | 0.8588 | 85.88% |
| Aromatase binding | + | 0.8154 | 81.54% |
| PPAR gamma | + | 0.7145 | 71.45% |
| Honey bee toxicity | - | 0.6901 | 69.01% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5435 | 54.35% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.11% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.83% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 94.04% | 95.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.89% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.44% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.69% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.56% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.47% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.97% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.97% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.86% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.42% | 85.30% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.31% | 92.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.33% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.14% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.00% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.89% | 82.69% |
| CHEMBL204 | P00734 | Thrombin | 81.74% | 96.01% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.47% | 93.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.16% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.01% | 99.17% |
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 | 139585395 |
| LOTUS | LTS0240206 |
| wikiData | Q77421423 |