3beta,7beta,20,23xi-Tetrahydroxy-11,15-D
| Internal ID | 62081566-2cdb-4517-83b6-fcd5660595f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[(3S,5R,7S,10S,13R,14R,17S)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,6-dihydroxy-2-methylheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15-17,19-21,31-32,34,38H,8-14H2,1-7H3,(H,36,37)/t15?,16?,17-,19-,20-,21-,27-,28+,29?,30-/m0/s1 |
| InChI Key | WVYAVOPFSOYOIJ-KWLYCBPTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O8 |
| Molecular Weight | 534.70 g/mol |
| Exact Mass | 534.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.6848 | 68.48% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8213 | 82.13% |
| OATP2B1 inhibitior | - | 0.5667 | 56.67% |
| OATP1B1 inhibitior | + | 0.8645 | 86.45% |
| OATP1B3 inhibitior | - | 0.4093 | 40.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | - | 0.5423 | 54.23% |
| P-glycoprotein inhibitior | - | 0.5140 | 51.40% |
| P-glycoprotein substrate | + | 0.5232 | 52.32% |
| CYP3A4 substrate | + | 0.6742 | 67.42% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.9116 | 91.16% |
| CYP3A4 inhibition | - | 0.8344 | 83.44% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.9318 | 93.18% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.9398 | 93.98% |
| CYP2C8 inhibition | + | 0.4831 | 48.31% |
| CYP inhibitory promiscuity | - | 0.8866 | 88.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6862 | 68.62% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9211 | 92.11% |
| Skin irritation | + | 0.6827 | 68.27% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4245 | 42.45% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6392 | 63.92% |
| skin sensitisation | - | 0.7572 | 75.72% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8512 | 85.12% |
| Acute Oral Toxicity (c) | I | 0.8182 | 81.82% |
| Estrogen receptor binding | + | 0.6318 | 63.18% |
| Androgen receptor binding | + | 0.6975 | 69.75% |
| Thyroid receptor binding | + | 0.5707 | 57.07% |
| Glucocorticoid receptor binding | + | 0.7718 | 77.18% |
| Aromatase binding | + | 0.7276 | 72.76% |
| PPAR gamma | + | 0.5941 | 59.41% |
| Honey bee toxicity | - | 0.7623 | 76.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 97.92% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.24% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.28% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.77% | 90.17% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 94.71% | 88.84% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.55% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.43% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.35% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.88% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.21% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.06% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.55% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.69% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.27% | 95.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.74% | 99.23% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.58% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.15% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.93% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.85% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.41% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.67% | 96.95% |
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 | 139588566 |
| LOTUS | LTS0036293 |
| wikiData | Q105313863 |