Ganodermalactone I
| Internal ID | a9ecca92-016b-48d4-9006-5240f939bc76 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (9R,13R,14R,16R,17R)-14-hydroxy-16-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O6/c1-16-13-23(31)26(35-27(16)34)17(2)22-15-24(32)30(6)21-9-8-20-18(7-10-25(33)36-28(20,3)4)14-19(21)11-12-29(22,30)5/h7,10,13-14,17,20,22-24,26,31-32H,8-9,11-12,15H2,1-6H3/t17-,20+,22+,23-,24+,26+,29+,30+/m0/s1 |
| InChI Key | YFYJFZURUNKVJA-UXTWLTFPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (9R,13R,14R,16R,17R)-14-hydroxy-16-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one |
| (9R,13R,14R,16R,17R)-14-hydroxy-16-((1S)-1-((2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-8,8,13,17-tetramethyl-7-oxatetracyclo(10.7.0.03,9.013,17)nonadeca-1(12),2,4-trien-6-one |
| RefChem:142499 |
| CHEMBL4543959 |
| CHEBI:223497 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | - | 0.7013 | 70.13% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8032 | 80.32% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.7974 | 79.74% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8725 | 87.25% |
| P-glycoprotein inhibitior | + | 0.7247 | 72.47% |
| P-glycoprotein substrate | + | 0.5439 | 54.39% |
| CYP3A4 substrate | + | 0.6941 | 69.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| CYP3A4 inhibition | - | 0.8549 | 85.49% |
| CYP2C9 inhibition | - | 0.8971 | 89.71% |
| CYP2C19 inhibition | - | 0.9433 | 94.33% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.8122 | 81.22% |
| CYP2C8 inhibition | + | 0.6107 | 61.07% |
| CYP inhibitory promiscuity | - | 0.9588 | 95.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4958 | 49.58% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9489 | 94.89% |
| Skin irritation | + | 0.6221 | 62.21% |
| Skin corrosion | - | 0.9084 | 90.84% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3813 | 38.13% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5445 | 54.45% |
| skin sensitisation | - | 0.7705 | 77.05% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5979 | 59.79% |
| Acute Oral Toxicity (c) | III | 0.5247 | 52.47% |
| Estrogen receptor binding | + | 0.8196 | 81.96% |
| Androgen receptor binding | + | 0.7374 | 73.74% |
| Thyroid receptor binding | + | 0.5604 | 56.04% |
| Glucocorticoid receptor binding | + | 0.7567 | 75.67% |
| Aromatase binding | + | 0.7120 | 71.20% |
| PPAR gamma | + | 0.6133 | 61.33% |
| Honey bee toxicity | - | 0.7617 | 76.17% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5424 | 54.24% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 97.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.25% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.88% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.97% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.85% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.62% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.86% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.44% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.05% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.85% | 96.77% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.66% | 95.50% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.61% | 91.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.09% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.51% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.02% | 97.50% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.25% | 93.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720865 |
| LOTUS | LTS0135114 |
| wikiData | Q105347906 |