Retigeric acid A
| Internal ID | 0b4d0215-18b4-413b-8fb1-aae6a5c7e92b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,3aR,5aR,5bR,7aR,8S,9R,10R,11aS,13aS,13bR)-9,10-dihydroxy-3a,5a,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)C)C |
| InChI | InChI=1S/C30H48O4/c1-17(2)18-8-10-22-26(18,3)14-15-28(5)20-9-11-23-27(4,19(20)12-13-29(22,28)6)16-21(31)24(32)30(23,7)25(33)34/h12,17-18,20-24,31-32H,8-11,13-16H2,1-7H3,(H,33,34)/t18-,20+,21-,22-,23-,24+,26-,27-,28-,29+,30+/m1/s1 |
| InChI Key | CDJHWSUBFSVZDX-ORFZOPCBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 35591-41-4 |
| (3R,3aR,5aR,5bR,7aR,8S,9R,10R,11aS,13aS,13bR)-9,10-dihydroxy-3a,5a,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.6408 | 64.08% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8014 | 80.14% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | - | 0.3432 | 34.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.6618 | 66.18% |
| P-glycoprotein inhibitior | - | 0.6981 | 69.81% |
| P-glycoprotein substrate | - | 0.5853 | 58.53% |
| CYP3A4 substrate | + | 0.6302 | 63.02% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.9192 | 91.92% |
| CYP2C9 inhibition | - | 0.8320 | 83.20% |
| CYP2C19 inhibition | - | 0.8400 | 84.00% |
| CYP2D6 inhibition | - | 0.9536 | 95.36% |
| CYP1A2 inhibition | - | 0.8625 | 86.25% |
| CYP2C8 inhibition | - | 0.7180 | 71.80% |
| CYP inhibitory promiscuity | - | 0.9523 | 95.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9493 | 94.93% |
| Skin irritation | + | 0.6580 | 65.80% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4469 | 44.69% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7455 | 74.55% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8071 | 80.71% |
| Acute Oral Toxicity (c) | I | 0.6489 | 64.89% |
| Estrogen receptor binding | + | 0.7549 | 75.49% |
| Androgen receptor binding | + | 0.7290 | 72.90% |
| Thyroid receptor binding | + | 0.6265 | 62.65% |
| Glucocorticoid receptor binding | + | 0.7604 | 76.04% |
| Aromatase binding | + | 0.6763 | 67.63% |
| PPAR gamma | + | 0.5309 | 53.09% |
| Honey bee toxicity | - | 0.8518 | 85.18% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.32% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.61% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.23% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.19% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.18% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.33% | 85.31% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.28% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.36% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.93% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.19% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.89% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.47% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 81.39% | 96.85% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.56% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.19% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 20056264 |
| LOTUS | LTS0124591 |
| wikiData | Q104954526 |