dihydro-herbimycin A
| Internal ID | 0036f3d1-46a7-49fc-85ec-27832d3331bf |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1 |
| InChI Key | QANBQEQVJJKJTJ-BVXDHVRPSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H44N2O9 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.30468099 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| Dihydroherbimycin A |
| TAN 420E |
| [(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-20,22-dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate |
| 91700-93-5 |
| Antibiotic TAN 420E |
| CHEMBL487813 |
| TAN-420E |
| CHEBI:212361 |
| HY-W747504 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8887 | 88.87% |
| Caco-2 | - | 0.7544 | 75.44% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4449 | 44.49% |
| OATP2B1 inhibitior | - | 0.8431 | 84.31% |
| OATP1B1 inhibitior | + | 0.8635 | 86.35% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9498 | 94.98% |
| P-glycoprotein inhibitior | + | 0.9336 | 93.36% |
| P-glycoprotein substrate | + | 0.9163 | 91.63% |
| CYP3A4 substrate | + | 0.7022 | 70.22% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.8813 | 88.13% |
| CYP2C9 inhibition | - | 0.8678 | 86.78% |
| CYP2C19 inhibition | - | 0.8264 | 82.64% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | - | 0.7976 | 79.76% |
| CYP2C8 inhibition | + | 0.6434 | 64.34% |
| CYP inhibitory promiscuity | - | 0.9785 | 97.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6121 | 61.21% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.8138 | 81.38% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4758 | 47.58% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8636 | 86.36% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8997 | 89.97% |
| Acute Oral Toxicity (c) | III | 0.6277 | 62.77% |
| Estrogen receptor binding | + | 0.7836 | 78.36% |
| Androgen receptor binding | + | 0.7515 | 75.15% |
| Thyroid receptor binding | + | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.8660 | 86.60% |
| Aromatase binding | + | 0.5842 | 58.42% |
| PPAR gamma | + | 0.7260 | 72.60% |
| Honey bee toxicity | - | 0.7330 | 73.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9189 | 91.89% |
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 | 98.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.28% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.42% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.20% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.67% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.23% | 89.63% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.42% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.11% | 97.28% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.00% | 97.25% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.36% | 94.42% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.19% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.52% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.51% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.27% | 85.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.22% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.63% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.72% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.00% | 92.68% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.43% | 94.97% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.13% | 91.03% |
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 | 13491580 |
| LOTUS | LTS0093560 |
| wikiData | Q77558889 |