15alpha-Hydroxydehydrotumulosic acid
| Internal ID | e64f992d-8bf0-4102-a87e-aa02a21c82ba |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 6-methyl-5-methylidene-2-[(3S,5R,10S,13R,14R,15R,16S,17R)-3,15,16-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O5/c1-17(2)18(3)9-10-19(27(35)36)24-25(33)26(34)31(8)21-11-12-22-28(4,5)23(32)14-15-29(22,6)20(21)13-16-30(24,31)7/h11,13,17,19,22-26,32-34H,3,9-10,12,14-16H2,1-2,4-8H3,(H,35,36)/t19?,22-,23-,24-,25-,26-,29+,30+,31+/m0/s1 |
| InChI Key | WTFURVULOVLFRN-YZBXQDNMSA-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 | 5.40 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| SCHEMBL22377451 |
| 15alpha-hydroxydehydrotumulosic acid |
| 15-alpha-hydroxydehydrotumulosic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.7974 | 79.74% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8235 | 82.35% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | - | 0.2863 | 28.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6415 | 64.15% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 0.8314 | 83.14% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8307 | 83.07% |
| CYP2C9 inhibition | - | 0.8744 | 87.44% |
| CYP2C19 inhibition | - | 0.8487 | 84.87% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.9192 | 91.92% |
| CYP2C8 inhibition | + | 0.4932 | 49.32% |
| CYP inhibitory promiscuity | - | 0.9233 | 92.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7191 | 71.91% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9411 | 94.11% |
| Skin irritation | + | 0.6790 | 67.90% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.7374 | 73.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4426 | 44.26% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.7165 | 71.65% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8108 | 81.08% |
| Acute Oral Toxicity (c) | III | 0.5684 | 56.84% |
| Estrogen receptor binding | + | 0.6718 | 67.18% |
| Androgen receptor binding | + | 0.7232 | 72.32% |
| Thyroid receptor binding | + | 0.6646 | 66.46% |
| Glucocorticoid receptor binding | + | 0.7147 | 71.47% |
| Aromatase binding | + | 0.6983 | 69.83% |
| PPAR gamma | + | 0.5359 | 53.59% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.69% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.51% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.57% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.08% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.00% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.17% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.26% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.87% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.48% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.18% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.04% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.78% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16736459 |
| LOTUS | LTS0233277 |
| wikiData | Q105312498 |