Spirangien Q
| Internal ID | 1dbf4f99-8682-4d98-8f73-ef7e746e419a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R,17S,18S,21S,23R,24S,25R,26R,27S,28R,30E)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H70O9/c1-11-27(2)24-30(5)40(47)33(8)41(48)31(6)36(50-10)25-34(42)23-22-29(4)39(46)32(7)38(45)28(3)20-18-16-14-12-13-15-17-19-21-35(49-9)26-37(43)44/h11-21,28-36,38-42,45-48H,22-26H2,1-10H3,(H,43,44)/b13-12-,16-14+,17-15+,20-18-,21-19-,27-11+/t28-,29-,30+,31+,32-,33+,34-,35+,36+,38-,39-,40-,41-/m0/s1 |
| InChI Key | HZOUDIFUHLUPSN-OVMXKOPESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H70O9 |
| Molecular Weight | 707.00 g/mol |
| Exact Mass | 706.50198381 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.42 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 26 |
| RefChem:184743 |
| CHEBI:205301 |
| (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R,17S,18S,21S,23R,24S,25R,26R,27S,28R,30E)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8808 | 88.08% |
| Caco-2 | - | 0.8657 | 86.57% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6217 | 62.17% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8365 | 83.65% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8013 | 80.13% |
| P-glycoprotein inhibitior | + | 0.6954 | 69.54% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6409 | 64.09% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.8486 | 84.86% |
| CYP2C9 inhibition | - | 0.8108 | 81.08% |
| CYP2C19 inhibition | - | 0.7886 | 78.86% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.7642 | 76.42% |
| CYP2C8 inhibition | - | 0.6970 | 69.70% |
| CYP inhibitory promiscuity | - | 0.7850 | 78.50% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7022 | 70.22% |
| Eye corrosion | - | 0.9432 | 94.32% |
| Eye irritation | - | 0.9181 | 91.81% |
| Skin irritation | - | 0.7025 | 70.25% |
| Skin corrosion | - | 0.9661 | 96.61% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7481 | 74.81% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7693 | 76.93% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8440 | 84.40% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6073 | 60.73% |
| Acute Oral Toxicity (c) | III | 0.5920 | 59.20% |
| Estrogen receptor binding | + | 0.7346 | 73.46% |
| Androgen receptor binding | + | 0.5243 | 52.43% |
| Thyroid receptor binding | + | 0.5606 | 56.06% |
| Glucocorticoid receptor binding | + | 0.6630 | 66.30% |
| Aromatase binding | - | 0.5236 | 52.36% |
| PPAR gamma | + | 0.7227 | 72.27% |
| Honey bee toxicity | - | 0.7526 | 75.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8527 | 85.27% |
| Fish aquatic toxicity | + | 0.8328 | 83.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.19% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.21% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.43% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.27% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.57% | 96.47% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.93% | 97.06% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.67% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.59% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.93% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.47% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.45% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.28% | 86.33% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.27% | 97.43% |
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 | 139585483 |
| LOTUS | LTS0262965 |
| wikiData | Q77423533 |