Hebelomic Acid F
| Internal ID | 2882d303-16b2-4974-af3b-d3dbd7d2987e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S)-5-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6R)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | CC(=O)OC1C(CC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C5CCC(OC5OC(=O)C)C(C)(C)O)C)C)C)OC(=O)CC(C)(CC(=O)O)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H](C[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H]5CC[C@@H](O[C@@H]5OC(=O)C)C(C)(C)O)C)C)C)OC(=O)C[C@](C)(CC(=O)O)O |
| InChI | InChI=1S/C40H62O11/c1-22(41)48-33-28(50-32(45)21-37(7,47)20-31(43)44)19-38(8)26-16-18-39(9)25(15-17-40(39,10)27(26)12-13-29(38)35(33,3)4)24-11-14-30(36(5,6)46)51-34(24)49-23(2)42/h24-25,28-30,33-34,46-47H,11-21H2,1-10H3,(H,43,44)/t24-,25-,28-,29+,30-,33+,34+,37+,38-,39-,40+/m1/s1 |
| InChI Key | JBMORHZTYFJYCP-BVHPACAWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H62O11 |
| Molecular Weight | 718.90 g/mol |
| Exact Mass | 718.42921279 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.26 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| CHEMBL504371 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.8461 | 84.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8065 | 80.65% |
| OATP2B1 inhibitior | - | 0.7236 | 72.36% |
| OATP1B1 inhibitior | + | 0.7934 | 79.34% |
| OATP1B3 inhibitior | + | 0.8083 | 80.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8554 | 85.54% |
| P-glycoprotein inhibitior | + | 0.7906 | 79.06% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7300 | 73.00% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.5623 | 56.23% |
| CYP2C9 inhibition | - | 0.8186 | 81.86% |
| CYP2C19 inhibition | - | 0.8753 | 87.53% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.8979 | 89.79% |
| CYP2C8 inhibition | + | 0.7241 | 72.41% |
| CYP inhibitory promiscuity | - | 0.8397 | 83.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9105 | 91.05% |
| Skin irritation | + | 0.5450 | 54.50% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5345 | 53.45% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8674 | 86.74% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7682 | 76.82% |
| Acute Oral Toxicity (c) | I | 0.7438 | 74.38% |
| Estrogen receptor binding | + | 0.7297 | 72.97% |
| Androgen receptor binding | + | 0.7566 | 75.66% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7660 | 76.60% |
| Aromatase binding | + | 0.7226 | 72.26% |
| PPAR gamma | + | 0.6951 | 69.51% |
| Honey bee toxicity | - | 0.6680 | 66.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.43% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.93% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.45% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.95% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 88.41% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.18% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.58% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.12% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.05% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.95% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.70% | 97.28% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.51% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.12% | 94.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.80% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
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 | 44584161 |
| LOTUS | LTS0191549 |
| wikiData | Q105124438 |