Ganohainanic acid B
| Internal ID | eeb9854e-6d7f-48d9-8227-c07603e7e5ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,6R)-6-[(4R,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O6/c1-17(13-19(32)14-18(2)26(35)36)20-7-12-30(6)25-21(8-11-29(20,30)5)27(3)10-9-24(34)28(4,16-31)23(27)15-22(25)33/h17-18,20,23,31H,7-16H2,1-6H3,(H,35,36)/t17-,18+,20-,23-,27-,28+,29-,30+/m1/s1 |
| InChI Key | JLYHPTKRTMHIPL-GMLWSQIBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.5847 | 58.47% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8827 | 88.27% |
| OATP2B1 inhibitior | - | 0.5674 | 56.74% |
| OATP1B1 inhibitior | + | 0.8306 | 83.06% |
| OATP1B3 inhibitior | + | 0.8529 | 85.29% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5730 | 57.30% |
| BSEP inhibitior | + | 0.7366 | 73.66% |
| P-glycoprotein inhibitior | + | 0.5725 | 57.25% |
| P-glycoprotein substrate | - | 0.6261 | 62.61% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9132 | 91.32% |
| CYP3A4 inhibition | - | 0.7984 | 79.84% |
| CYP2C9 inhibition | - | 0.9294 | 92.94% |
| CYP2C19 inhibition | - | 0.9574 | 95.74% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.8611 | 86.11% |
| CYP2C8 inhibition | + | 0.4548 | 45.48% |
| CYP inhibitory promiscuity | - | 0.9029 | 90.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6462 | 64.62% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9288 | 92.88% |
| Skin irritation | + | 0.6534 | 65.34% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3677 | 36.77% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6706 | 67.06% |
| skin sensitisation | - | 0.9259 | 92.59% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7345 | 73.45% |
| Acute Oral Toxicity (c) | III | 0.7166 | 71.66% |
| Estrogen receptor binding | + | 0.6762 | 67.62% |
| Androgen receptor binding | + | 0.7267 | 72.67% |
| Thyroid receptor binding | + | 0.6210 | 62.10% |
| Glucocorticoid receptor binding | + | 0.7820 | 78.20% |
| Aromatase binding | + | 0.7426 | 74.26% |
| PPAR gamma | + | 0.5805 | 58.05% |
| Honey bee toxicity | - | 0.8373 | 83.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.69% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.88% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.53% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.38% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.15% | 97.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.79% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.54% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.55% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.43% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.31% | 85.11% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.68% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.37% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.16% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.99% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.30% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.06% | 90.71% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.04% | 92.78% |
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 | 139585253 |
| LOTUS | LTS0248330 |
| wikiData | Q77386920 |