Ganodecalone B
| Internal ID | bebd5336-60b9-473b-a7b2-70d7b76a733c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | CC(CC=CC(=O)C)C1CCC2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C29H42O3/c1-18(9-8-10-19(2)30)20-13-16-28(6)21-11-12-23-26(3,4)24(32)14-15-27(23,5)25(21)22(31)17-29(20,28)7/h8,10,18,20,23H,9,11-17H2,1-7H3/b10-8+/t18-,20-,23+,27+,28+,29-/m1/s1 |
| InChI Key | SGBNYANGOPKPRX-QCVMKDKESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O3 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5181 | 51.81% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7885 | 78.85% |
| OATP2B1 inhibitior | - | 0.8648 | 86.48% |
| OATP1B1 inhibitior | + | 0.8441 | 84.41% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | + | 0.7737 | 77.37% |
| P-glycoprotein substrate | - | 0.6418 | 64.18% |
| CYP3A4 substrate | + | 0.6493 | 64.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8568 | 85.68% |
| CYP2C9 inhibition | - | 0.8396 | 83.96% |
| CYP2C19 inhibition | - | 0.7773 | 77.73% |
| CYP2D6 inhibition | - | 0.9604 | 96.04% |
| CYP1A2 inhibition | - | 0.9451 | 94.51% |
| CYP2C8 inhibition | - | 0.5865 | 58.65% |
| CYP inhibitory promiscuity | - | 0.6751 | 67.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5465 | 54.65% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | + | 0.5433 | 54.33% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8034 | 80.34% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | + | 0.6331 | 63.31% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4550 | 45.50% |
| Acute Oral Toxicity (c) | III | 0.7682 | 76.82% |
| Estrogen receptor binding | + | 0.7573 | 75.73% |
| Androgen receptor binding | + | 0.6901 | 69.01% |
| Thyroid receptor binding | + | 0.7515 | 75.15% |
| Glucocorticoid receptor binding | + | 0.8161 | 81.61% |
| Aromatase binding | + | 0.7594 | 75.94% |
| PPAR gamma | + | 0.6200 | 62.00% |
| Honey bee toxicity | - | 0.8129 | 81.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 95.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.49% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.31% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.68% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.92% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.69% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 85.76% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.63% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.31% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.98% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.51% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.43% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.40% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.51% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.24% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.26% | 97.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.15% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590875 |
| LOTUS | LTS0151438 |
| wikiData | Q105252220 |