Arthrobotrisin B 7-acetonide
| Internal ID | b589b1e8-9a76-4ec5-817e-3d7d61b6f541 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(2-hydroxypropan-2-yloxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| SMILES (Canonical) | CC(=CCCC(=CCC(C(=CC(C12C(C=C(C(C1O2)O)COC(C)(C)O)O)O)C)O)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/C[C@@H](/C(=C/[C@@H]([C@@]12[C@H](C=C([C@H]([C@@H]1O2)O)COC(C)(C)O)O)O)/C)O)/C)C |
| InChI | InChI=1S/C25H40O7/c1-15(2)8-7-9-16(3)10-11-19(26)17(4)12-20(27)25-21(28)13-18(14-31-24(5,6)30)22(29)23(25)32-25/h8,10,12-13,19-23,26-30H,7,9,11,14H2,1-6H3/b16-10+,17-12+/t19-,20-,21-,22+,23-,25+/m0/s1 |
| InChI Key | LSOVWSBHUNXAGK-IXVFBZSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O7 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8807 | 88.07% |
| Caco-2 | - | 0.7311 | 73.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6854 | 68.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8647 | 86.47% |
| OATP1B3 inhibitior | + | 0.9234 | 92.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5792 | 57.92% |
| BSEP inhibitior | - | 0.4892 | 48.92% |
| P-glycoprotein inhibitior | - | 0.5230 | 52.30% |
| P-glycoprotein substrate | - | 0.5994 | 59.94% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.7478 | 74.78% |
| CYP3A4 inhibition | - | 0.8489 | 84.89% |
| CYP2C9 inhibition | - | 0.5209 | 52.09% |
| CYP2C19 inhibition | - | 0.7230 | 72.30% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.7874 | 78.74% |
| CYP2C8 inhibition | + | 0.5112 | 51.12% |
| CYP inhibitory promiscuity | - | 0.9060 | 90.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6739 | 67.39% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9465 | 94.65% |
| Skin irritation | - | 0.6546 | 65.46% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5789 | 57.89% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5575 | 55.75% |
| skin sensitisation | - | 0.7603 | 76.03% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5197 | 51.97% |
| Estrogen receptor binding | + | 0.7791 | 77.91% |
| Androgen receptor binding | - | 0.5305 | 53.05% |
| Thyroid receptor binding | + | 0.6007 | 60.07% |
| Glucocorticoid receptor binding | + | 0.6924 | 69.24% |
| Aromatase binding | + | 0.6551 | 65.51% |
| PPAR gamma | + | 0.7155 | 71.55% |
| Honey bee toxicity | - | 0.6411 | 64.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9594 | 95.94% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.06% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.23% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.56% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.24% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.87% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.97% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.14% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.69% | 92.68% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.04% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.04% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682786 |
| LOTUS | LTS0205732 |
| wikiData | Q105156698 |