Inonotusol G
| Internal ID | 4f18187a-9d9d-4358-8a62-589c2278a93f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-hydroxy-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-3-one |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC(=O)C(=C)C)O |
| SMILES (Isomeric) | CC([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(CC(=O)C(=C)C)O |
| InChI | InChI=1S/C30H48O3/c1-18(2)23(31)17-24(32)19(3)20-11-15-30(8)22-9-10-25-27(4,5)26(33)13-14-28(25,6)21(22)12-16-29(20,30)7/h19-20,24-26,32-33H,1,9-17H2,2-8H3/t19?,20-,24?,25+,26+,28-,29-,30+/m1/s1 |
| InChI Key | NRZPHWXZFDFOQN-UEYCSXIMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5051 | 50.51% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7313 | 73.13% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | + | 0.8914 | 89.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8674 | 86.74% |
| P-glycoprotein inhibitior | - | 0.5057 | 50.57% |
| P-glycoprotein substrate | - | 0.6811 | 68.11% |
| CYP3A4 substrate | + | 0.6402 | 64.02% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8270 | 82.70% |
| CYP3A4 inhibition | - | 0.8335 | 83.35% |
| CYP2C9 inhibition | - | 0.8641 | 86.41% |
| CYP2C19 inhibition | - | 0.8032 | 80.32% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.9181 | 91.81% |
| CYP2C8 inhibition | - | 0.5797 | 57.97% |
| CYP inhibitory promiscuity | - | 0.7581 | 75.81% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5627 | 56.27% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9072 | 90.72% |
| Skin irritation | + | 0.6102 | 61.02% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3961 | 39.61% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6490 | 64.90% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5572 | 55.72% |
| Acute Oral Toxicity (c) | I | 0.7689 | 76.89% |
| Estrogen receptor binding | + | 0.6855 | 68.55% |
| Androgen receptor binding | + | 0.7961 | 79.61% |
| Thyroid receptor binding | + | 0.6542 | 65.42% |
| Glucocorticoid receptor binding | + | 0.7482 | 74.82% |
| Aromatase binding | + | 0.7512 | 75.12% |
| PPAR gamma | + | 0.6939 | 69.39% |
| Honey bee toxicity | - | 0.7900 | 79.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.27% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.14% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.95% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.40% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.34% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.50% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.25% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.90% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.73% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.23% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.04% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.92% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.33% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.69% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.77% | 95.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.05% | 91.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73891058 |
| LOTUS | LTS0255104 |
| wikiData | Q77280033 |