Bistratamide H
| Internal ID | 4cf066c3-a415-49bd-b3e8-99377f18dda9 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles |
| IUPAC Name | (4S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-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(=CS3)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(=CS3)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/C25H32N6O4S2/c1-10(2)16-23-31-19(13(7)35-23)22(34)30-18(12(5)6)25-27-15(9-37-25)21(33)29-17(11(3)4)24-26-14(8-36-24)20(32)28-16/h8-12,16-18H,1-7H3,(H,28,32)(H,29,33)(H,30,34)/t16-,17-,18-/m0/s1 |
| InChI Key | YGMRMAIELLDBHQ-BZSNNMDCSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H32N6O4S2 |
| Molecular Weight | 544.70 g/mol |
| Exact Mass | 544.19264587 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEBI:65507 |
| (4S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
| CHEMBL522393 |
| DTXSID601333785 |
| Q27133947 |
| (4S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-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 | - | 0.7130 | 71.30% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6708 | 67.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6302 | 63.02% |
| P-glycoprotein inhibitior | + | 0.7263 | 72.63% |
| P-glycoprotein substrate | - | 0.7415 | 74.15% |
| CYP3A4 substrate | - | 0.5093 | 50.93% |
| 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 | - | 0.7466 | 74.66% |
| 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 | - | 0.9456 | 94.56% |
| Skin irritation | - | 0.7995 | 79.95% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4033 | 40.33% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8863 | 88.63% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6433 | 64.33% |
| Acute Oral Toxicity (c) | III | 0.5943 | 59.43% |
| Estrogen receptor binding | + | 0.6412 | 64.12% |
| Androgen receptor binding | + | 0.5659 | 56.59% |
| Thyroid receptor binding | + | 0.6327 | 63.27% |
| Glucocorticoid receptor binding | + | 0.6750 | 67.50% |
| Aromatase binding | - | 0.4842 | 48.42% |
| PPAR gamma | + | 0.6651 | 66.51% |
| Honey bee toxicity | - | 0.8969 | 89.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 96.43% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.70% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.14% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.75% | 94.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.31% | 83.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.01% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.51% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.77% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.82% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.53% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.40% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.08% | 80.96% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.34% | 93.65% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.57% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.80% | 90.08% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.13% | 97.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.01% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.72% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.08% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10347376 |
| LOTUS | LTS0049172 |
| wikiData | Q27133947 |