29-Hydroxydehydrotumulosic acid
| Internal ID | 3418579e-8484-4e31-946d-118a1cbb42e8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2R)-2-[(3S,4S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O5/c1-18(2)19(3)8-9-20(27(35)36)26-23(33)16-31(7)22-10-11-24-28(4,21(22)12-15-30(26,31)6)14-13-25(34)29(24,5)17-32/h10,12,18,20,23-26,32-34H,3,8-9,11,13-17H2,1-2,4-7H3,(H,35,36)/t20-,23-,24-,25+,26+,28-,29-,30-,31+/m1/s1 |
| InChI Key | CMXFXKFVGJVYQB-IJANAQHQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.8103 | 81.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7740 | 77.40% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | - | 0.3985 | 39.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5542 | 55.42% |
| BSEP inhibitior | + | 0.8224 | 82.24% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5212 | 52.12% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.9023 | 90.23% |
| CYP2C9 inhibition | - | 0.8397 | 83.97% |
| CYP2C19 inhibition | - | 0.9241 | 92.41% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | + | 0.4769 | 47.69% |
| CYP inhibitory promiscuity | - | 0.8689 | 86.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7016 | 70.16% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9372 | 93.72% |
| Skin irritation | + | 0.5691 | 56.91% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | - | 0.8185 | 81.85% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4486 | 44.86% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6597 | 65.97% |
| Acute Oral Toxicity (c) | III | 0.5504 | 55.04% |
| Estrogen receptor binding | + | 0.7276 | 72.76% |
| Androgen receptor binding | + | 0.7543 | 75.43% |
| Thyroid receptor binding | + | 0.6571 | 65.71% |
| Glucocorticoid receptor binding | + | 0.7290 | 72.90% |
| Aromatase binding | + | 0.6841 | 68.41% |
| PPAR gamma | + | 0.5612 | 56.12% |
| Honey bee toxicity | - | 0.7827 | 78.27% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.22% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.94% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.53% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.79% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.70% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.32% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.10% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.79% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.62% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.04% | 95.50% |
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 | 56838283 |
| LOTUS | LTS0101348 |
| wikiData | Q77494792 |