[C181, ManAc4]Hassallidin D
| Internal ID | 14ad5f2f-2274-47a4-9580-91940d84c5cd |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides > Cyclic glycodepsipeptides |
| IUPAC Name | [(2S,3S,4R,5R,6R)-6-[1-[(3S,12R,15Z,18R,21S,24S,25R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyoctadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1S)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C91H137N11O37/c1-13-15-16-17-18-19-20-21-22-23-24-25-26-27-62(136-90-75(119)76(61(113)42-130-90)139-89-70(94-48(7)106)74(118)72(116)63(41-103)137-89)73(117)87(127)100-68(45(4)105)84(124)101-69-46(5)131-88(128)60(39-54-30-34-56(112)35-31-54)98-86(126)71(47(6)132-91-79(135-52(11)110)78(134-51(10)109)77(133-50(9)108)64(138-91)43-129-49(8)107)102(12)66(115)40-93-80(120)58(36-37-65(92)114)96-81(121)57(14-2)95-82(122)59(38-53-28-32-55(111)33-29-53)97-83(123)67(44(3)104)99-85(69)125/h14,28-35,44-47,58-64,67-79,89-91,103-105,111-113,116-119H,13,15-27,36-43H2,1-12H3,(H2,92,114)(H,93,120)(H,94,106)(H,95,122)(H,96,121)(H,97,123)(H,98,126)(H,99,125)(H,100,127)(H,101,124)/b57-14-/t44-,45?,46+,47?,58+,59+,60-,61+,62?,63-,64-,67-,68?,69-,70-,71?,72-,73?,74-,75-,76+,77-,78+,79+,89+,90-,91+/m0/s1 |
| InChI Key | GKYIJIRKACVFGI-CBDJWSQGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C91H137N11O37 |
| Molecular Weight | 1977.10 g/mol |
| Exact Mass | 1975.9176843 g/mol |
| Topological Polar Surface Area (TPSA) | 714.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | -4.15 |
| H-Bond Acceptor | 37 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 42 |
| DTXSID201334905 |
![2D Structure of [C181, ManAc4]Hassallidin D](https://plantaedb.com/storage/docs/compounds/2023/11/c181-manac4hassallidin-d.jpg "2D Structure of [C181, ManAc4]Hassallidin D")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7669 | 76.69% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4243 | 42.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7882 | 78.82% |
| OATP1B3 inhibitior | + | 0.9185 | 91.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9608 | 96.08% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8712 | 87.12% |
| CYP3A4 substrate | + | 0.7640 | 76.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | + | 0.5066 | 50.66% |
| CYP2C9 inhibition | - | 0.8211 | 82.11% |
| CYP2C19 inhibition | - | 0.9061 | 90.61% |
| CYP2D6 inhibition | - | 0.8200 | 82.00% |
| CYP1A2 inhibition | - | 0.8897 | 88.97% |
| CYP2C8 inhibition | + | 0.8581 | 85.81% |
| CYP inhibitory promiscuity | - | 0.9493 | 94.93% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5685 | 56.85% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.5756 | 57.56% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7308 | 73.08% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6391 | 63.91% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6903 | 69.03% |
| Acute Oral Toxicity (c) | III | 0.6485 | 64.85% |
| Estrogen receptor binding | - | 0.5534 | 55.34% |
| Androgen receptor binding | + | 0.7617 | 76.17% |
| Thyroid receptor binding | + | 0.8146 | 81.46% |
| Glucocorticoid receptor binding | + | 0.8496 | 84.96% |
| Aromatase binding | + | 0.8168 | 81.68% |
| PPAR gamma | + | 0.7812 | 78.12% |
| Honey bee toxicity | - | 0.5994 | 59.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5702 | 57.02% |
| Fish aquatic toxicity | + | 0.8934 | 89.34% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.91% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.11% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.51% | 90.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.48% | 93.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.45% | 95.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.34% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.03% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.83% | 98.59% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.81% | 95.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.46% | 95.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.90% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.44% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 94.74% | 89.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.28% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.02% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.75% | 96.90% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.45% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.28% | 93.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.20% | 91.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.01% | 92.86% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.50% | 95.83% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.31% | 93.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.19% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.40% | 94.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.14% | 85.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.01% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.32% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.14% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.09% | 82.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.40% | 89.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.22% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.17% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.61% | 97.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.58% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.48% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.39% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.22% | 94.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.73% | 98.05% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.50% | 93.04% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.88% | 91.38% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 85.73% | 97.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.95% | 92.88% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 84.38% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.15% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.27% | 85.14% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.19% | 88.42% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.11% | 91.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.03% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.28% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.60% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.48% | 92.68% |
| CHEMBL4071 | P08311 | Cathepsin G | 80.25% | 94.64% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.19% | 92.08% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 155802066 |
| LOTUS | LTS0213233 |
| wikiData | Q105106994 |