Bistratamide G
| Internal ID | 8c3639a1-1023-40ae-ac53-fa9b858ea5ae |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (4S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
| SMILES (Canonical) | CC1=C2C(=O)NC(C3=NC(=CO3)C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=N2)O1)C(C)C)C(C)C)C(C)C |
| SMILES (Isomeric) | CC1=C2C(=O)N[C@H](C3=NC(=CO3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C |
| InChI | InChI=1S/C25H32N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h8-12,16-18H,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t16-,17-,18-/m0/s1 |
| InChI Key | YDONFAWPMVOOTI-BZSNNMDCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H32N6O5S |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.21548932 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEBI:65506 |
| (4S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)12,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
| CHEMBL496043 |
| DTXSID001325499 |
| Q27133946 |
| (4S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9124 | 91.24% |
| Caco-2 | - | 0.7105 | 71.05% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6708 | 67.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6375 | 63.75% |
| P-glycoprotein inhibitior | + | 0.7186 | 71.86% |
| P-glycoprotein substrate | - | 0.6546 | 65.46% |
| CYP3A4 substrate | + | 0.5414 | 54.14% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.9053 | 90.53% |
| CYP3A4 inhibition | - | 0.9204 | 92.04% |
| CYP2C9 inhibition | - | 0.7808 | 78.08% |
| CYP2C19 inhibition | - | 0.7955 | 79.55% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.5494 | 54.94% |
| CYP2C8 inhibition | - | 0.6198 | 61.98% |
| CYP inhibitory promiscuity | - | 0.9030 | 90.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.6155 | 61.55% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9420 | 94.20% |
| Skin irritation | - | 0.7995 | 79.95% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3662 | 36.62% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8863 | 88.63% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6116 | 61.16% |
| Acute Oral Toxicity (c) | III | 0.5943 | 59.43% |
| Estrogen receptor binding | + | 0.6486 | 64.86% |
| Androgen receptor binding | + | 0.5651 | 56.51% |
| Thyroid receptor binding | + | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | + | 0.7025 | 70.25% |
| Aromatase binding | + | 0.5549 | 55.49% |
| PPAR gamma | + | 0.6879 | 68.79% |
| Honey bee toxicity | - | 0.8507 | 85.07% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4278 | 42.78% |
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 |
|---|---|---|---|---|
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 95.70% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.84% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.95% | 94.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.05% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.00% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.39% | 85.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.72% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.52% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.17% | 94.75% |
| CHEMBL1801 | P00747 | Plasminogen | 82.56% | 92.44% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.35% | 93.65% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.32% | 88.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.17% | 93.00% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 81.51% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.44% | 90.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.95% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10256384 |
| LOTUS | LTS0114683 |
| wikiData | Q27133946 |