(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[hydroxy-[(3S,6S,12S,15S,18S,25S,28S)-5,8,11,14,17,20,23,27-octahydroxy-6-[(1R)-1-hydroxyethyl]-18-(2-hydroxy-2-iminoethyl)-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2-oxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriaconta-4,7,10,13,16,19,22,26-octaen-25-yl]methylidene]amino]-3-(1H-indol-3-yl)propylidene]amino]-3-phenylpropylidene]amino]-3-phenylpropylidene]amino]-4-iminobutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-3-(7-hydroxy-1H-indol-3-yl)propanoic acid
| Internal ID | a8078d7d-ebd1-498c-9a06-299bc14f334a |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[hydroxy-[(3S,6S,12S,15S,18S,25S,28S)-5,8,11,14,17,20,23,27-octahydroxy-6-[(1R)-1-hydroxyethyl]-18-(2-hydroxy-2-iminoethyl)-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2-oxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriaconta-4,7,10,13,16,19,22,26-octaen-25-yl]methylidene]amino]-3-(1H-indol-3-yl)propylidene]amino]-3-phenylpropylidene]amino]-3-phenylpropylidene]amino]-4-iminobutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-3-(7-hydroxy-1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C103H115N23O24/c1-53-102(148)126-34-14-24-81(126)100(146)123-79(45-85(133)109-50-86(134)114-77(43-83(104)131)97(143)119-75(40-60-47-108-69-23-12-10-20-66(60)69)96(142)121-76(42-62-49-106-52-112-62)90(136)111-51-87(135)125-88(54(2)127)101(147)113-53)99(145)120-74(39-59-46-107-68-22-11-9-19-65(59)68)95(141)117-70(35-55-15-5-3-6-16-55)91(137)115-71(36-56-17-7-4-8-18-56)93(139)122-78(44-84(105)132)98(144)118-72(37-57-26-30-63(128)31-27-57)92(138)116-73(38-58-28-32-64(129)33-29-58)94(140)124-80(103(149)150)41-61-48-110-89-67(61)21-13-25-82(89)130/h3-13,15-23,25-33,46-49,52-54,70-81,88,107-108,110,127-130H,14,24,34-45,50-51H2,1-2H3,(H2,104,131)(H2,105,132)(H,106,112)(H,109,133)(H,111,136)(H,113,147)(H,114,134)(H,115,137)(H,116,138)(H,117,141)(H,118,144)(H,119,143)(H,120,145)(H,121,142)(H,122,139)(H,123,146)(H,124,140)(H,125,135)(H,149,150)/t53-,54+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,88-/m0/s1 |
| InChI Key | CXJFFNSFXUKNNN-BLJRFDHXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C103H115N23O24 |
| Molecular Weight | 2059.20 g/mol |
| Exact Mass | 2058.85188646 g/mol |
| Topological Polar Surface Area (TPSA) | 792.00 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 12.08 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 28 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[hydroxy-[(3S,6S,12S,15S,18S,25S,28S)-5,8,11,14,17,20,23,27-octahydroxy-6-[(1R)-1-hydroxyethyl]-18-(2-hydroxy-2-iminoethyl)-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2-oxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriaconta-4,7,10,13,16,19,22,26-octaen-25-yl]methylidene]amino]-3-(1H-indol-3-yl)propylidene]amino]-3-phenylpropylidene]amino]-3-phenylpropylidene]amino]-4-iminobutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-3-(7-hydroxy-1H-indol-3-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/40419d60-82c5-11ee-90c8-117c364a3f00.jpg "2D Structure of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[hydroxy-[(3S,6S,12S,15S,18S,25S,28S)-5,8,11,14,17,20,23,27-octahydroxy-6-[(1R)-1-hydroxyethyl]-18-(2-hydroxy-2-iminoethyl)-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2-oxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriaconta-4,7,10,13,16,19,22,26-octaen-25-yl]methylidene]amino]-3-(1H-indol-3-yl)propylidene]amino]-3-phenylpropylidene]amino]-3-phenylpropylidene]amino]-4-iminobutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-3-(7-hydroxy-1H-indol-3-yl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5489 | 54.89% |
| Caco-2 | - | 0.8561 | 85.61% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6714 | 67.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8087 | 80.87% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9837 | 98.37% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8554 | 85.54% |
| CYP3A4 substrate | + | 0.7594 | 75.94% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | - | 0.8323 | 83.23% |
| CYP2C9 inhibition | - | 0.8540 | 85.40% |
| CYP2C19 inhibition | - | 0.8271 | 82.71% |
| CYP2D6 inhibition | - | 0.8959 | 89.59% |
| CYP1A2 inhibition | - | 0.8380 | 83.80% |
| CYP2C8 inhibition | + | 0.8536 | 85.36% |
| CYP inhibitory promiscuity | - | 0.7331 | 73.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7976 | 79.76% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7244 | 72.44% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8797 | 87.97% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6996 | 69.96% |
| Acute Oral Toxicity (c) | III | 0.6100 | 61.00% |
| Estrogen receptor binding | - | 0.5736 | 57.36% |
| Androgen receptor binding | + | 0.7829 | 78.29% |
| Thyroid receptor binding | + | 0.8212 | 82.12% |
| Glucocorticoid receptor binding | + | 0.8550 | 85.50% |
| Aromatase binding | + | 0.7773 | 77.73% |
| PPAR gamma | + | 0.7888 | 78.88% |
| Honey bee toxicity | - | 0.6389 | 63.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7074 | 70.74% |
| Fish aquatic toxicity | + | 0.8203 | 82.03% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.89% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.63% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.63% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.63% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.44% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.46% | 91.49% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.15% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.75% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.60% | 98.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.15% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.03% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.19% | 90.08% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 92.18% | 93.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.17% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.77% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.64% | 97.05% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.11% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.67% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.32% | 99.15% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.21% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.17% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.79% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.35% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.34% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.57% | 89.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.40% | 95.69% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.32% | 96.25% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 87.02% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.49% | 99.17% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 86.49% | 91.43% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.83% | 97.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.96% | 93.03% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.60% | 95.00% |
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.
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| There are no matching plants. |
| PubChem | 101687321 |
| LOTUS | LTS0004758 |
| wikiData | Q104971883 |