butyl ganoderate B
| Internal ID | b2d45fa9-ed38-4636-9ad3-4243d969dab8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | butyl (2R,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate |
| SMILES (Canonical) | CCCCOC(=O)C(C)CC(=O)CC(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C |
| SMILES (Isomeric) | CCCCOC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C |
| InChI | InChI=1S/C34H52O7/c1-9-10-13-41-30(40)20(3)15-21(35)14-19(2)22-16-27(39)34(8)29-23(36)17-25-31(4,5)26(38)11-12-32(25,6)28(29)24(37)18-33(22,34)7/h19-20,22-23,25-26,36,38H,9-18H2,1-8H3/t19-,20-,22-,23+,25+,26+,32+,33-,34+/m1/s1 |
| InChI Key | OCEDEURDZRRULA-SXTUCIETSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H52O7 |
| Molecular Weight | 572.80 g/mol |
| Exact Mass | 572.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| butyl (2R,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate |
| Butyl (2R,6R)-6-((2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methyl-4-oxoheptanoic acid |
| butyl (2R,6R)-6-((3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-4-oxoheptanoate |
| Butyl (2R,6R)-6-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid |
| Butyl ganoderic acid b |
| RefChem:122254 |
| CHEMBL1223670 |
| CHEBI:201359 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | - | 0.7501 | 75.01% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.9041 | 90.41% |
| OATP2B1 inhibitior | - | 0.5640 | 56.40% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6025 | 60.25% |
| BSEP inhibitior | + | 0.8062 | 80.62% |
| P-glycoprotein inhibitior | + | 0.7010 | 70.10% |
| P-glycoprotein substrate | + | 0.5633 | 56.33% |
| CYP3A4 substrate | + | 0.7063 | 70.63% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.7460 | 74.60% |
| CYP2C9 inhibition | - | 0.8385 | 83.85% |
| CYP2C19 inhibition | - | 0.9453 | 94.53% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.9386 | 93.86% |
| CYP2C8 inhibition | + | 0.6036 | 60.36% |
| CYP inhibitory promiscuity | - | 0.7189 | 71.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9239 | 92.39% |
| Skin irritation | + | 0.6421 | 64.21% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4399 | 43.99% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6093 | 60.93% |
| skin sensitisation | - | 0.8562 | 85.62% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6220 | 62.20% |
| Acute Oral Toxicity (c) | III | 0.6124 | 61.24% |
| Estrogen receptor binding | + | 0.6605 | 66.05% |
| Androgen receptor binding | + | 0.7417 | 74.17% |
| Thyroid receptor binding | - | 0.5057 | 50.57% |
| Glucocorticoid receptor binding | + | 0.7956 | 79.56% |
| Aromatase binding | + | 0.7183 | 71.83% |
| PPAR gamma | + | 0.5430 | 54.30% |
| Honey bee toxicity | - | 0.7710 | 77.10% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.01% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.91% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.70% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.02% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.06% | 82.69% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 91.15% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 89.30% | 89.76% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 88.98% | 88.84% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.74% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.02% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.03% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.81% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.78% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.61% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.47% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.12% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.72% | 93.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.63% | 95.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.34% | 85.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.93% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.89% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.00% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.41% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46184562 |
| LOTUS | LTS0157892 |
| wikiData | Q77310208 |