3beta,16alpha,30-Trihydroxy-24-methyllanosta-7,9(11),24(31)-trien-21-oic acid
| Internal ID | 2dc23e80-d530-4f1b-94a9-6700612a5a09 |
| 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,5R,10S,13R,14S,16R,17R)-3,16-dihydroxy-14-(hydroxymethyl)-4,4,10,13-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(17-32)22-10-11-24-28(4,5)25(34)13-14-29(24,6)21(22)12-15-30(26,31)7/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+,29-,30-,31-/m1/s1 |
| InChI Key | ABCIAXTZVMMDMS-JBDXZHTESA-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 | 5.10 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| 3beta,16alpha,30-trihydroxy-24-methyllanosta-7,9(11),24(31)-trien-21-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.8159 | 81.59% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8432 | 84.32% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | - | 0.2448 | 24.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6025 | 60.25% |
| BSEP inhibitior | + | 0.7731 | 77.31% |
| P-glycoprotein inhibitior | - | 0.5066 | 50.66% |
| P-glycoprotein substrate | - | 0.5747 | 57.47% |
| CYP3A4 substrate | + | 0.6629 | 66.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.8290 | 82.90% |
| CYP2C9 inhibition | - | 0.8937 | 89.37% |
| CYP2C19 inhibition | - | 0.9520 | 95.20% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.9341 | 93.41% |
| CYP2C8 inhibition | + | 0.4615 | 46.15% |
| CYP inhibitory promiscuity | - | 0.8536 | 85.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7051 | 70.51% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | + | 0.5871 | 58.71% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.8515 | 85.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5382 | 53.82% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6218 | 62.18% |
| skin sensitisation | - | 0.8196 | 81.96% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8385 | 83.85% |
| Acute Oral Toxicity (c) | III | 0.8066 | 80.66% |
| Estrogen receptor binding | + | 0.7727 | 77.27% |
| Androgen receptor binding | + | 0.7221 | 72.21% |
| Thyroid receptor binding | + | 0.6655 | 66.55% |
| Glucocorticoid receptor binding | + | 0.7266 | 72.66% |
| Aromatase binding | + | 0.7021 | 70.21% |
| PPAR gamma | + | 0.5917 | 59.17% |
| Honey bee toxicity | - | 0.8023 | 80.23% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 98.09% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.77% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.26% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.86% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.46% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.81% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.08% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.99% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.48% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.10% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.39% | 95.89% |
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 | 132582274 |
| LOTUS | LTS0160264 |
| wikiData | Q104908523 |