27-Hydroxymangiferolic acid
| Internal ID | e740c31f-129e-417e-b213-5d0f7afe4f78 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (E,6R)-2-(hydroxymethyl)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(CO)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(\CO)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| InChI | InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 |
| InChI Key | YWPLTMNXKKXXII-HJTGRKLOSA-N |
| Popularity | 3 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 | 7.20 |
| Atomic LogP (AlogP) | 6.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 17983-82-3 |
| (E,6R)-2-(hydroxymethyl)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| CHEMBL561188 |
| AKOS040761039 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.6418 | 64.18% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7220 | 72.20% |
| OATP2B1 inhibitior | - | 0.5635 | 56.35% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.8249 | 82.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6292 | 62.92% |
| BSEP inhibitior | + | 0.8614 | 86.14% |
| P-glycoprotein inhibitior | - | 0.5619 | 56.19% |
| P-glycoprotein substrate | - | 0.6986 | 69.86% |
| CYP3A4 substrate | + | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8987 | 89.87% |
| CYP3A4 inhibition | - | 0.9136 | 91.36% |
| CYP2C9 inhibition | - | 0.5485 | 54.85% |
| CYP2C19 inhibition | - | 0.9013 | 90.13% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.7817 | 78.17% |
| CYP inhibitory promiscuity | - | 0.8340 | 83.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6959 | 69.59% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.5157 | 51.57% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.7865 | 78.65% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6828 | 68.28% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7961 | 79.61% |
| skin sensitisation | - | 0.8298 | 82.98% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8587 | 85.87% |
| Acute Oral Toxicity (c) | I | 0.4023 | 40.23% |
| Estrogen receptor binding | + | 0.7310 | 73.10% |
| Androgen receptor binding | + | 0.7710 | 77.10% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.7859 | 78.59% |
| Aromatase binding | + | 0.8044 | 80.44% |
| PPAR gamma | + | 0.6920 | 69.20% |
| Honey bee toxicity | - | 0.8326 | 83.26% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.56% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.39% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.80% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.48% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.93% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.57% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.83% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.97% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.78% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.23% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.90% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.25% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.16% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.07% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.50% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.26% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.13% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.79% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.31% | 95.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.05% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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