Ganohainanic acid A
| Internal ID | 84b261a3-a8ff-404c-bb3a-9accb6520e78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,6R)-6-[(4R,5R,10S,13R,14R,15R,17R)-15-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O8/c1-15(9-17(32)10-16(2)26(37)38)18-11-23(36)30(6)25-19(33)12-21-27(3,8-7-22(35)28(21,4)14-31)24(25)20(34)13-29(18,30)5/h15-16,18,21,23,31,36H,7-14H2,1-6H3,(H,37,38)/t15-,16+,18-,21-,23-,27+,28+,29-,30+/m1/s1 |
| InChI Key | IONXFEJSBGBYFB-MFUTUDLPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL4785384 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6642 | 66.42% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8637 | 86.37% |
| OATP2B1 inhibitior | - | 0.5664 | 56.64% |
| OATP1B1 inhibitior | + | 0.8675 | 86.75% |
| OATP1B3 inhibitior | + | 0.8987 | 89.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6188 | 61.88% |
| BSEP inhibitior | + | 0.7110 | 71.10% |
| P-glycoprotein inhibitior | - | 0.4328 | 43.28% |
| P-glycoprotein substrate | - | 0.5215 | 52.15% |
| CYP3A4 substrate | + | 0.6581 | 65.81% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8952 | 89.52% |
| CYP3A4 inhibition | - | 0.7617 | 76.17% |
| CYP2C9 inhibition | - | 0.9365 | 93.65% |
| CYP2C19 inhibition | - | 0.9612 | 96.12% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | - | 0.9207 | 92.07% |
| CYP2C8 inhibition | - | 0.5812 | 58.12% |
| CYP inhibitory promiscuity | - | 0.9309 | 93.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6506 | 65.06% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9305 | 93.05% |
| Skin irritation | + | 0.7200 | 72.00% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6457 | 64.57% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6440 | 64.40% |
| skin sensitisation | - | 0.9289 | 92.89% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8114 | 81.14% |
| Acute Oral Toxicity (c) | III | 0.6921 | 69.21% |
| Estrogen receptor binding | + | 0.6725 | 67.25% |
| Androgen receptor binding | + | 0.7007 | 70.07% |
| Thyroid receptor binding | + | 0.5863 | 58.63% |
| Glucocorticoid receptor binding | + | 0.7691 | 76.91% |
| Aromatase binding | + | 0.7376 | 73.76% |
| PPAR gamma | + | 0.5922 | 59.22% |
| Honey bee toxicity | - | 0.7855 | 78.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 98.03% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.83% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.62% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.27% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.54% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.93% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.05% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.68% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.14% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.13% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.80% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.29% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.99% | 91.19% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.97% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.52% | 93.04% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.40% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585399 |
| LOTUS | LTS0008571 |
| wikiData | Q77421537 |