Tianchimycin B
| Internal ID | 3de7c657-2f2b-458a-9879-f07d2933da5a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5S,6S,7S,11E,13E,15S,16R)-6-[(3R,4S,6R)-3,4-dihydroxy-4-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O8/c1-16-10-8-9-11-23(30)18(3)14-19(4)25(17(2)12-13-24(31)35-21(16)6)36-27-26(32)28(33,22(7)29)15-20(5)34-27/h8-13,16-22,25-27,29,32-33H,14-15H2,1-7H3/b10-8+,11-9+,13-12+/t16-,17-,18?,19-,20+,21+,22?,25+,26-,27?,28-/m0/s1 |
| InChI Key | ICULWXFZOQBDSR-RTUJLLOQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O8 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6123 | 61.23% |
| Caco-2 | - | 0.8001 | 80.01% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6217 | 62.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6388 | 63.88% |
| P-glycoprotein inhibitior | + | 0.5758 | 57.58% |
| P-glycoprotein substrate | - | 0.5078 | 50.78% |
| CYP3A4 substrate | + | 0.6422 | 64.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9052 | 90.52% |
| CYP3A4 inhibition | - | 0.8433 | 84.33% |
| CYP2C9 inhibition | - | 0.9588 | 95.88% |
| CYP2C19 inhibition | - | 0.9602 | 96.02% |
| CYP2D6 inhibition | - | 0.9613 | 96.13% |
| CYP1A2 inhibition | - | 0.9493 | 94.93% |
| CYP2C8 inhibition | - | 0.7567 | 75.67% |
| CYP inhibitory promiscuity | - | 0.9919 | 99.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6175 | 61.75% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9487 | 94.87% |
| Skin irritation | - | 0.6520 | 65.20% |
| Skin corrosion | - | 0.8873 | 88.73% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4402 | 44.02% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7946 | 79.46% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7566 | 75.66% |
| Acute Oral Toxicity (c) | III | 0.6480 | 64.80% |
| Estrogen receptor binding | + | 0.7144 | 71.44% |
| Androgen receptor binding | + | 0.5660 | 56.60% |
| Thyroid receptor binding | + | 0.5697 | 56.97% |
| Glucocorticoid receptor binding | + | 0.5385 | 53.85% |
| Aromatase binding | + | 0.5759 | 57.59% |
| PPAR gamma | + | 0.6095 | 60.95% |
| Honey bee toxicity | - | 0.6765 | 67.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7709 | 77.09% |
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 | 97.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.16% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.67% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.13% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.36% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.50% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.28% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.22% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.02% | 85.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.40% | 94.00% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 83.16% | 92.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.87% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.61% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.59% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.00% | 96.47% |
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 | 139583295 |
| LOTUS | LTS0044220 |
| wikiData | Q75058786 |