48-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S,5R,6R)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-22-benzyl-5-chloro-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
| Internal ID | fc07730f-cb80-42c6-a23d-9de6b1f57248 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 48-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S,5R,6R)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-22-benzyl-5-chloro-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C84H94ClN9O31/c1-32-65(100)46(86)28-56(116-32)124-75-70(105)68(103)55(31-96)122-84(75)125-74-52-24-39-25-53(74)119-50-20-14-38(23-45(50)85)73(123-57-29-47(87)72(115-3)33(2)117-57)64-81(112)92-62(82(113)114)44-26-41(98)27-51(120-83-71(106)69(104)67(102)54(30-95)121-83)58(44)43-22-37(13-19-49(43)99)60(78(109)94-64)91-79(110)61(39)90-76(107)48(21-34-7-5-4-6-8-34)89-80(111)63(66(101)36-11-17-42(118-52)18-12-36)93-77(108)59(88)35-9-15-40(97)16-10-35/h4-20,22-27,32-33,46-48,54-57,59-73,75,83-84,95-106H,21,28-31,86-88H2,1-3H3,(H,89,111)(H,90,107)(H,91,110)(H,92,112)(H,93,108)(H,94,109)(H,113,114)/t32-,33-,46+,47+,48?,54+,55-,56+,57+,59?,60?,61?,62?,63?,64?,65+,66?,67-,68-,69+,70+,71+,72+,73?,75-,83+,84-/m1/s1 |
| InChI Key | FHIABUHDBXFQIT-SWRXOEBPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C84H94ClN9O31 |
| Molecular Weight | 1761.10 g/mol |
| Exact Mass | 1759.5744249 g/mol |
| Topological Polar Surface Area (TPSA) | 634.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -0.82 |
| H-Bond Acceptor | 33 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 48-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S,5R,6R)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-22-benzyl-5-chloro-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/db718660-837a-11ee-b551-99541befcc81.jpg "2D Structure of 48-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S,5R,6R)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-22-benzyl-5-chloro-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6466 | 64.66% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Nucleus | 0.6677 | 66.77% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8277 | 82.77% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9142 | 91.42% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8500 | 85.00% |
| CYP3A4 substrate | + | 0.7613 | 76.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.7264 | 72.64% |
| CYP2C9 inhibition | - | 0.8224 | 82.24% |
| CYP2C19 inhibition | - | 0.8497 | 84.97% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.8612 | 86.12% |
| CYP2C8 inhibition | + | 0.8678 | 86.78% |
| CYP inhibitory promiscuity | - | 0.7116 | 71.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4727 | 47.27% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7507 | 75.07% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5611 | 56.11% |
| skin sensitisation | - | 0.8732 | 87.32% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6890 | 68.90% |
| Acute Oral Toxicity (c) | III | 0.6489 | 64.89% |
| Estrogen receptor binding | + | 0.5876 | 58.76% |
| Androgen receptor binding | + | 0.7601 | 76.01% |
| Thyroid receptor binding | + | 0.7597 | 75.97% |
| Glucocorticoid receptor binding | + | 0.8146 | 81.46% |
| Aromatase binding | + | 0.7222 | 72.22% |
| PPAR gamma | + | 0.8095 | 80.95% |
| Honey bee toxicity | - | 0.6011 | 60.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5448 | 54.48% |
| Fish aquatic toxicity | - | 0.5756 | 57.56% |
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 | 99.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.80% | 98.95% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 99.42% | 97.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.46% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.82% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.49% | 99.15% |
| CHEMBL204 | P00734 | Thrombin | 96.14% | 96.01% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.79% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.63% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.28% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.24% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.89% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.77% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.04% | 96.21% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.67% | 98.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.40% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.25% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.66% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.14% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.82% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.74% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.42% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.26% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.08% | 97.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.48% | 94.73% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.20% | 85.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.19% | 95.93% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.29% | 96.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.23% | 99.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.23% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.99% | 89.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.92% | 89.44% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.70% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.48% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.67% | 95.89% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.75% | 95.48% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.57% | 98.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.37% | 89.62% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 80.36% | 96.00% |
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 | 101586380 |
| LOTUS | LTS0102135 |
| wikiData | Q104397471 |