Ganosinensic acid B
| Internal ID | d546b148-1949-4f96-9910-8fe970e00aa7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6R)-6-[(2R,3S,7R,9S,11R,14R,15R,17R)-9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxo-14-pentacyclo[8.7.0.02,7.03,17.011,15]heptadec-1(10)-enyl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-14(8-16(31)9-15(2)25(35)36)17-10-22(34)29(7)23-18(32)11-19-26(3,4)21(33)12-20-28(19,6)24(23)30(20,37)13-27(17,29)5/h14-15,17-20,32,37H,8-13H2,1-7H3,(H,35,36)/t14-,15?,17-,18+,19+,20+,27-,28-,29+,30-/m1/s1 |
| InChI Key | ADSMOOAVCKVHQK-NQCCWOIUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (6R)-6-[(2R,3S,7R,9S,11R,14R,15R,17R)-9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxo-14-pentacyclo[8.7.0.02,7.03,17.011,15]heptadec-1(10)-enyl]-2-methyl-4-oxoheptanoic acid |
| Ganosinensate b |
| (6R)-6-((2R,3S,7R,9S,11R,14R,15R,17R)-9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxo-14-pentacyclo(8.7.0.02,7.03,17.011,15)heptadec-1(10)-enyl)-2-methyl-4-oxoheptanoic acid |
| RefChem:142591 |
| CHEBI:216825 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | - | 0.6874 | 68.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8395 | 83.95% |
| OATP2B1 inhibitior | - | 0.7119 | 71.19% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.8204 | 82.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5721 | 57.21% |
| P-glycoprotein inhibitior | - | 0.4691 | 46.91% |
| P-glycoprotein substrate | - | 0.5328 | 53.28% |
| CYP3A4 substrate | + | 0.6268 | 62.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.7986 | 79.86% |
| CYP2C9 inhibition | - | 0.9256 | 92.56% |
| CYP2C19 inhibition | - | 0.9492 | 94.92% |
| CYP2D6 inhibition | - | 0.9624 | 96.24% |
| CYP1A2 inhibition | - | 0.9649 | 96.49% |
| CYP2C8 inhibition | - | 0.7070 | 70.70% |
| CYP inhibitory promiscuity | - | 0.9101 | 91.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6205 | 62.05% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9115 | 91.15% |
| Skin irritation | + | 0.5385 | 53.85% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6816 | 68.16% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.6048 | 60.48% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7257 | 72.57% |
| Acute Oral Toxicity (c) | III | 0.4873 | 48.73% |
| Estrogen receptor binding | + | 0.6402 | 64.02% |
| Androgen receptor binding | + | 0.7418 | 74.18% |
| Thyroid receptor binding | + | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | + | 0.7717 | 77.17% |
| Aromatase binding | + | 0.7736 | 77.36% |
| PPAR gamma | + | 0.6123 | 61.23% |
| Honey bee toxicity | - | 0.7954 | 79.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.60% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.86% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.87% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.30% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.09% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.48% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.24% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.77% | 95.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.43% | 86.33% |
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 | 46197715 |
| LOTUS | LTS0034925 |
| wikiData | Q104909768 |