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2-[(1S,4R,10R,13R,16R,34R)-34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b38a9f52-2d7a-4d81-add0-c7b0df70bcda
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides > Amatoxins
IUPAC Name 2-[(1S,4R,10R,13R,16R,34R)-34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
SMILES (Canonical) CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O
SMILES (Isomeric) CCC(C)[C@@H]1C(=O)NCC(=O)N[C@@H]2CS(=O)C3=C(C[C@H](C(=O)NCC(=O)N1)NC(=O)[C@H](NC(=O)[C@H]4CC(CN4C(=O)[C@H](NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O
InChI InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16?,17?,19?,23-,24-,25-,26-,27?,31-,32-,64?/m1/s1
InChI Key CIORWBWIBBPXCG-FSFFQACRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H54N10O14S
Molecular Weight 919.00 g/mol
Exact Mass 918.35416761 g/mol
Topological Polar Surface Area (TPSA) 400.00 Ų
XlogP -4.40
Atomic LogP (AlogP) -5.92
H-Bond Acceptor 14
H-Bond Donor 13
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(1S,4R,10R,13R,16R,34R)-34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9298 92.98%
Caco-2 - 0.8729 87.29%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4469 44.69%
OATP2B1 inhibitior - 0.7230 72.30%
OATP1B1 inhibitior + 0.8020 80.20%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8658 86.58%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9070 90.70%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate + 0.8862 88.62%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8446 84.46%
CYP3A4 inhibition - 0.6218 62.18%
CYP2C9 inhibition - 0.7219 72.19%
CYP2C19 inhibition - 0.7151 71.51%
CYP2D6 inhibition - 0.8529 85.29%
CYP1A2 inhibition - 0.7390 73.90%
CYP2C8 inhibition + 0.7915 79.15%
CYP inhibitory promiscuity - 0.8463 84.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5913 59.13%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4774 47.74%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8403 84.03%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7718 77.18%
Acute Oral Toxicity (c) III 0.5552 55.52%
Estrogen receptor binding + 0.8084 80.84%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding + 0.5897 58.97%
Glucocorticoid receptor binding - 0.4895 48.95%
Aromatase binding + 0.6227 62.27%
PPAR gamma + 0.7312 73.12%
Honey bee toxicity - 0.6986 69.86%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9342 93.42%

Targets

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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 99.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.60% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.51% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.24% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.74% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.79% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.90% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.85% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 92.82% 98.59%
CHEMBL220 P22303 Acetylcholinesterase 92.46% 94.45%
CHEMBL2535 P11166 Glucose transporter 92.37% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.80% 91.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.71% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 91.23% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.85% 95.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.49% 97.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.33% 99.17%
CHEMBL2443 P49862 Kallikrein 7 88.88% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.94% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.35% 97.25%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 87.24% 80.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.20% 89.62%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 87.07% 99.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.72% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.66% 95.56%
CHEMBL206 P03372 Estrogen receptor alpha 86.43% 97.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.48% 95.00%
CHEMBL4071 P08311 Cathepsin G 85.18% 94.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.96% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.20% 94.66%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.87% 82.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.59% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.37% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.79% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.21% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 81.90% 97.05%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 81.15% 85.00%
CHEMBL1781 P11387 DNA topoisomerase I 81.13% 97.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.88% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 80.27% 97.79%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 138113360
LOTUS LTS0087202
wikiData Q104387390