Arthrobacilin A
| Internal ID | 3b322b6d-375a-43ef-a4cf-35ab550f4e80 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | (3R,14R,25R)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-tri(nonyl)-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.18,12.119,23]hexatriacontane-5,16,27-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H96O21/c1-4-7-10-13-16-19-22-25-34-28-40(55)67-31-38-44(59)47(62)50(65)53(74-38)71-36(27-24-21-18-15-12-9-6-3)30-42(57)69-33-39-45(60)48(63)51(66)54(75-39)72-35(26-23-20-17-14-11-8-5-2)29-41(56)68-32-37-43(58)46(61)49(64)52(70-34)73-37/h34-39,43-54,58-66H,4-33H2,1-3H3/t34-,35-,36-,37?,38?,39?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m1/s1 |
| InChI Key | ZSOILIACAWNDPB-YKWKOPHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H96O21 |
| Molecular Weight | 1081.30 g/mol |
| Exact Mass | 1080.64441007 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 24 |
| NSC650719 |
| CHEMBL1997642 |
| NSC-650719 |
| NCI60_017648 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7104 | 71.04% |
| Caco-2 | - | 0.8660 | 86.60% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7980 | 79.80% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.8440 | 84.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9153 | 91.53% |
| P-glycoprotein inhibitior | + | 0.7069 | 70.69% |
| P-glycoprotein substrate | - | 0.6135 | 61.35% |
| CYP3A4 substrate | + | 0.5053 | 50.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.7955 | 79.55% |
| CYP2C9 inhibition | - | 0.9245 | 92.45% |
| CYP2C19 inhibition | - | 0.8442 | 84.42% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.8991 | 89.91% |
| CYP2C8 inhibition | - | 0.8465 | 84.65% |
| CYP inhibitory promiscuity | - | 0.9852 | 98.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6946 | 69.46% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8908 | 89.08% |
| Skin irritation | - | 0.7821 | 78.21% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.7978 | 79.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7824 | 78.24% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6042 | 60.42% |
| skin sensitisation | - | 0.9403 | 94.03% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6044 | 60.44% |
| Acute Oral Toxicity (c) | III | 0.5854 | 58.54% |
| Estrogen receptor binding | + | 0.7875 | 78.75% |
| Androgen receptor binding | + | 0.5709 | 57.09% |
| Thyroid receptor binding | - | 0.5872 | 58.72% |
| Glucocorticoid receptor binding | - | 0.5773 | 57.73% |
| Aromatase binding | + | 0.5329 | 53.29% |
| PPAR gamma | + | 0.6339 | 63.39% |
| Honey bee toxicity | - | 0.9290 | 92.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7254 | 72.54% |
| Fish aquatic toxicity | + | 0.9429 | 94.29% |
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 | 96.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.70% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.42% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.24% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.67% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.05% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.37% | 92.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.67% | 90.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.49% | 97.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.19% | 92.86% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.83% | 80.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
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 | 6711993 |
| LOTUS | LTS0049040 |
| wikiData | Q105382611 |