(5S)-5-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid
| Internal ID | 8e0e369a-a260-4261-9207-d71e72aed825 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | (5S)-5-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(C(OC(C2OC(=O)C(C(C)SCC(C(=O)O)NC(=O)C)NC(=S)SCC(C(=O)O)NC(=O)C)COC(=O)C)C3(CC(=O)C(=C(C3=O)C(=O)O)N)O)O)OC)(C(C)OC(=O)C(C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@]([C@H](CC(O1)O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C(C(C)SC[C@@H](C(=O)O)NC(=O)C)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)COC(=O)C)[C@]3(CC(=O)C(=C(C3=O)C(=O)O)N)O)O)OC)([C@H](C)OC(=O)C(C)C)O |
| InChI | InChI=1S/C43H62N4O23S3/c1-15(2)39(60)67-18(5)43(63)17(4)66-27(10-26(43)64-9)69-33-31(52)35(42(62)11-24(51)29(44)28(34(42)53)38(58)59)68-25(12-65-21(8)50)32(33)70-40(61)30(16(3)72-13-22(36(54)55)45-19(6)48)47-41(71)73-14-23(37(56)57)46-20(7)49/h15-18,22-23,25-27,30-33,35,52,62-63H,10-14,44H2,1-9H3,(H,45,48)(H,46,49)(H,47,71)(H,54,55)(H,56,57)(H,58,59)/t16?,17-,18-,22-,23-,25+,26-,27?,30?,31+,32+,33-,35+,42+,43-/m0/s1 |
| InChI Key | VBFMBQWGGZGDKY-ZTUFNXLRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H62N4O23S3 |
| Molecular Weight | 1099.20 g/mol |
| Exact Mass | 1098.29669776 g/mol |
| Topological Polar Surface Area (TPSA) | 501.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -2.71 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of (5S)-5-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4fbb5c00-8572-11ee-86a6-41d91f2f2dcd.jpg "2D Structure of (5S)-5-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7792 | 77.92% |
| Caco-2 | - | 0.8623 | 86.23% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5381 | 53.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8142 | 81.42% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7766 | 77.66% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | + | 0.8438 | 84.38% |
| CYP3A4 substrate | + | 0.7366 | 73.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.8820 | 88.20% |
| CYP2C9 inhibition | - | 0.7283 | 72.83% |
| CYP2C19 inhibition | - | 0.6915 | 69.15% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | - | 0.7930 | 79.30% |
| CYP2C8 inhibition | + | 0.7417 | 74.17% |
| CYP inhibitory promiscuity | - | 0.7421 | 74.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5601 | 56.01% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7663 | 76.63% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3661 | 36.61% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6348 | 63.48% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6078 | 60.78% |
| Acute Oral Toxicity (c) | III | 0.5946 | 59.46% |
| Estrogen receptor binding | + | 0.7990 | 79.90% |
| Androgen receptor binding | + | 0.7253 | 72.53% |
| Thyroid receptor binding | + | 0.5867 | 58.67% |
| Glucocorticoid receptor binding | + | 0.7017 | 70.17% |
| Aromatase binding | + | 0.6739 | 67.39% |
| PPAR gamma | + | 0.7951 | 79.51% |
| Honey bee toxicity | - | 0.6299 | 62.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7626 | 76.26% |
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 | 99.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.01% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.96% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.08% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.20% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.91% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.57% | 95.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.93% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.44% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.96% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.83% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.13% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.04% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.58% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.84% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.41% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.10% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.55% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 84.40% | 97.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.08% | 97.36% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.63% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.54% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.01% | 83.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.28% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.80% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.70% | 92.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.64% | 97.28% |
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 | 3034040 |
| LOTUS | LTS0243691 |
| wikiData | Q105283212 |