Ganoleucoin V
| Internal ID | 4ec3a487-5ec1-4f1f-9e83-929b6b266063 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-hydroxy-6-[(4S,5R,10S,12S,13R,14R,17R)-12-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)CO)C)O)C)C)C(CC=C(C)C(=O)O)O |
| SMILES (Isomeric) | CC([C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)[C@]4(C)CO)C)O)C)C)C(CC=C(C)C(=O)O)O |
| InChI | InChI=1S/C30H40O9/c1-14(26(38)39)7-8-17(32)15(2)16-11-21(35)30(6)22-18(33)12-19-27(3,10-9-20(34)28(19,4)13-31)23(22)24(36)25(37)29(16,30)5/h7,15-17,19,25,31-32,37H,8-13H2,1-6H3,(H,38,39)/t15?,16-,17?,19-,25-,27+,28-,29+,30+/m1/s1 |
| InChI Key | UHLCOARQXDMCKI-SEJXEQBJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40O9 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.7044 | 70.44% |
| Blood Brain Barrier | + | 0.9054 | 90.54% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8406 | 84.06% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8653 | 86.53% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6463 | 64.63% |
| BSEP inhibitior | + | 0.7335 | 73.35% |
| P-glycoprotein inhibitior | + | 0.6103 | 61.03% |
| P-glycoprotein substrate | - | 0.6137 | 61.37% |
| CYP3A4 substrate | + | 0.6507 | 65.07% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.9057 | 90.57% |
| CYP3A4 inhibition | - | 0.7755 | 77.55% |
| CYP2C9 inhibition | - | 0.9466 | 94.66% |
| CYP2C19 inhibition | - | 0.9591 | 95.91% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.6103 | 61.03% |
| CYP inhibitory promiscuity | - | 0.9389 | 93.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9331 | 93.31% |
| Skin irritation | + | 0.8328 | 83.28% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4119 | 41.19% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.9402 | 94.02% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8420 | 84.20% |
| Acute Oral Toxicity (c) | III | 0.8058 | 80.58% |
| Estrogen receptor binding | + | 0.6193 | 61.93% |
| Androgen receptor binding | + | 0.7286 | 72.86% |
| Thyroid receptor binding | + | 0.5655 | 56.55% |
| Glucocorticoid receptor binding | + | 0.7945 | 79.45% |
| Aromatase binding | + | 0.7846 | 78.46% |
| PPAR gamma | + | 0.5770 | 57.70% |
| Honey bee toxicity | - | 0.8116 | 81.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 96.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.43% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.08% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.39% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.18% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.85% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.43% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.17% | 95.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.86% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.04% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.96% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.65% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.15% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.93% | 97.09% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.34% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.68% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684402 |
| LOTUS | LTS0138941 |
| wikiData | Q105272955 |