9-O-methyl-ansacarbamitocin A1
| Internal ID | 388f1bc8-bd25-4b10-8d83-5e4ead33e508 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides |
| IUPAC Name | [(2R,3R,4R,5R,6R)-3-carbamoyloxy-6-[(3E,5E,7R,8S,12S,13S,14E)-21-chloro-22-hydroxy-7,8-dimethoxy-3,13,15-trimethyl-16-(methylcarbamoyloxy)-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaen-19-yl]-5-hydroxy-4-methoxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H53ClN4O15/c1-19-10-9-11-29(52-6)39(54-8)17-27(58-38(51)43-39)21(3)13-20(2)26(57-37(50)42-5)16-30(47)44(24-14-23(12-19)15-25(46)31(24)40)35-32(48)34(53-7)33(59-36(41)49)28(56-35)18-55-22(4)45/h9-11,13-15,21,26-29,32-35,46,48H,12,16-18H2,1-8H3,(H2,41,49)(H,42,50)(H,43,51)/b11-9+,19-10+,20-13+/t21-,26?,27-,28+,29+,32+,33+,34+,35+,39-/m0/s1 |
| InChI Key | XGJBXEIKJILUEY-FHTWPXSCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H53ClN4O15 |
| Molecular Weight | 853.30 g/mol |
| Exact Mass | 852.3195947 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8712 | 87.12% |
| Caco-2 | - | 0.8524 | 85.24% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4998 | 49.98% |
| OATP2B1 inhibitior | + | 0.7065 | 70.65% |
| OATP1B1 inhibitior | + | 0.8187 | 81.87% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9626 | 96.26% |
| P-glycoprotein inhibitior | + | 0.7818 | 78.18% |
| P-glycoprotein substrate | + | 0.8020 | 80.20% |
| CYP3A4 substrate | + | 0.7436 | 74.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| CYP3A4 inhibition | - | 0.6105 | 61.05% |
| CYP2C9 inhibition | - | 0.7411 | 74.11% |
| CYP2C19 inhibition | - | 0.7260 | 72.60% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | - | 0.8728 | 87.28% |
| CYP2C8 inhibition | + | 0.7954 | 79.54% |
| CYP inhibitory promiscuity | - | 0.8290 | 82.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4429 | 44.29% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9129 | 91.29% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4616 | 46.16% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6907 | 69.07% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4598 | 45.98% |
| Acute Oral Toxicity (c) | III | 0.6233 | 62.33% |
| Estrogen receptor binding | + | 0.8252 | 82.52% |
| Androgen receptor binding | + | 0.7276 | 72.76% |
| Thyroid receptor binding | + | 0.6322 | 63.22% |
| Glucocorticoid receptor binding | + | 0.7824 | 78.24% |
| Aromatase binding | + | 0.6210 | 62.10% |
| PPAR gamma | + | 0.8000 | 80.00% |
| Honey bee toxicity | - | 0.5365 | 53.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9791 | 97.91% |
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 | 99.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.08% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.02% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.33% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.82% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.77% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.72% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.68% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.09% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.69% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.67% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.81% | 97.21% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.68% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.63% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.05% | 94.73% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 89.52% | 85.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 88.88% | 97.03% |
| CHEMBL204 | P00734 | Thrombin | 87.48% | 96.01% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 87.22% | 97.78% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.84% | 90.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.49% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.38% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.28% | 96.77% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.37% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.17% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.40% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.78% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.73% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.67% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.64% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.54% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 81.40% | 97.50% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.14% | 94.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591346 |
| LOTUS | LTS0253699 |
| wikiData | Q105327628 |