Actinotetraose hexatiglate
| Internal ID | 061e18ae-0bcb-461a-9239-68d704bf9888 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)COC(=O)C(=CC)C)O)O)OC3C(C(C(C(O3)CO)OC(=O)C(=CC)C)OC(=O)C(=CC)C)O)OC4C(C(C(C(O4)CO)OC(=O)C(=CC)C)OC(=O)C(=CC)C)O)O)O |
| SMILES (Isomeric) | C/C=C(/C(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)CO)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)CO)O)O)COC(=O)/C(=C/C)/C)\C |
| InChI | InChI=1S/C54H78O27/c1-13-23(7)45(63)69-21-31-33(57)35(59)43(79-51-37(61)41(77-49(67)27(11)17-5)39(29(19-55)71-51)75-47(65)25(9)15-3)53(73-31)81-54-44(36(60)34(58)32(74-54)22-70-46(64)24(8)14-2)80-52-38(62)42(78-50(68)28(12)18-6)40(30(20-56)72-52)76-48(66)26(10)16-4/h13-18,29-44,51-62H,19-22H2,1-12H3/b23-13+,24-14+,25-15+,26-16+,27-17+,28-18+/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,51+,52+,53-,54-/m1/s1 |
| InChI Key | BHAUYHDLIURVPC-ZNKXWPPQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H78O27 |
| Molecular Weight | 1159.20 g/mol |
| Exact Mass | 1158.47304721 g/mol |
| Topological Polar Surface Area (TPSA) | 384.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | -0.65 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 22 |
| 216590-44-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6825 | 68.25% |
| Caco-2 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8420 | 84.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8413 | 84.13% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7551 | 75.51% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | - | 0.9123 | 91.23% |
| CYP3A4 substrate | + | 0.5953 | 59.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | - | 0.8931 | 89.31% |
| CYP2C9 inhibition | - | 0.8520 | 85.20% |
| CYP2C19 inhibition | - | 0.8722 | 87.22% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | - | 0.9074 | 90.74% |
| CYP2C8 inhibition | - | 0.8819 | 88.19% |
| CYP inhibitory promiscuity | - | 0.8742 | 87.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6429 | 64.29% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8994 | 89.94% |
| Skin irritation | - | 0.8127 | 81.27% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6971 | 69.71% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6591 | 65.91% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6638 | 66.38% |
| Acute Oral Toxicity (c) | III | 0.6349 | 63.49% |
| Estrogen receptor binding | + | 0.7898 | 78.98% |
| Androgen receptor binding | + | 0.6445 | 64.45% |
| Thyroid receptor binding | + | 0.5911 | 59.11% |
| Glucocorticoid receptor binding | + | 0.7643 | 76.43% |
| Aromatase binding | + | 0.6064 | 60.64% |
| PPAR gamma | + | 0.7961 | 79.61% |
| Honey bee toxicity | - | 0.6385 | 63.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7355 | 73.55% |
| Fish aquatic toxicity | + | 0.6759 | 67.59% |
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 | 94.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.24% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.18% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.64% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.47% | 94.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.56% | 86.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.12% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.00% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.58% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10843896 |
| LOTUS | LTS0145409 |
| wikiData | Q104935842 |