Arthrobotrisin B 1'-acetonide
| Internal ID | eabe06b3-ba14-4de1-9876-9dba4b56951e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2E,4S,6E)-1-[(1R,2S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-2-(2-hydroxypropan-2-yloxy)-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-3,7,11-trimethyldodeca-2,6,10-triene-1,4-diol |
| SMILES (Canonical) | CC(=CCCC(=CCC(C(=CC(C12C(C=C(C(C1O2)O)CO)OC(C)(C)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)CO)OC(C)(C)O)O)/C)O)/C)C |
| InChI | InChI=1S/C25H40O7/c1-15(2)8-7-9-16(3)10-11-19(27)17(4)12-20(28)25-21(31-24(5,6)30)13-18(14-26)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 | UUTUISPLBSVWAV-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 | + | 0.9118 | 91.18% |
| Caco-2 | - | 0.6828 | 68.28% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6561 | 65.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | + | 0.9106 | 91.06% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.5292 | 52.92% |
| BSEP inhibitior | - | 0.5627 | 56.27% |
| P-glycoprotein inhibitior | - | 0.4887 | 48.87% |
| P-glycoprotein substrate | - | 0.5417 | 54.17% |
| CYP3A4 substrate | + | 0.6577 | 65.77% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.7677 | 76.77% |
| CYP3A4 inhibition | - | 0.8188 | 81.88% |
| CYP2C9 inhibition | - | 0.5881 | 58.81% |
| CYP2C19 inhibition | - | 0.8198 | 81.98% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.8233 | 82.33% |
| CYP2C8 inhibition | + | 0.4878 | 48.78% |
| CYP inhibitory promiscuity | - | 0.9331 | 93.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6834 | 68.34% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9496 | 94.96% |
| Skin irritation | - | 0.6911 | 69.11% |
| Skin corrosion | - | 0.9517 | 95.17% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5782 | 57.82% |
| skin sensitisation | - | 0.7582 | 75.82% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6210 | 62.10% |
| Acute Oral Toxicity (c) | III | 0.5547 | 55.47% |
| Estrogen receptor binding | + | 0.7708 | 77.08% |
| Androgen receptor binding | + | 0.5459 | 54.59% |
| Thyroid receptor binding | + | 0.6328 | 63.28% |
| Glucocorticoid receptor binding | + | 0.7144 | 71.44% |
| Aromatase binding | + | 0.7239 | 72.39% |
| PPAR gamma | + | 0.6768 | 67.68% |
| Honey bee toxicity | - | 0.6874 | 68.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9169 | 91.69% |
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 | 98.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.74% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.04% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.75% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.36% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.07% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.17% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.12% | 94.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.84% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.67% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.24% | 94.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682787 |
| LOTUS | LTS0146591 |
| wikiData | Q105279584 |