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Saalfelduracin

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 388f0236-dcdc-43e4-bda5-e9b54de27462
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[2-[[2-[(1R,8S,11E,15R,18S,25S,26S,35R,37S,51R,53S,59S)-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H76N18O18S6/c1-13-36-61-80-42(21-107-61)58(99)86-50(68(12,104)33(11)90)64-82-44(23-110-64)60(106)85-46-32(10)105-66(103)39-18-35(30(8)88)34-14-15-37(48(91)47(34)76-39)70-24(2)51(92)71-25(3)52(93)72-26(4)53(94)73-28(6)55(96)87-69(67-83-43(22-111-67)57(98)84-45(31(9)89)59(100)78-36)17-16-38(77-49(69)40-19-109-63(46)79-40)62-81-41(20-108-62)56(97)74-27(5)54(95)75-29(7)65(101)102/h13-15,18-20,22-24,30-33,37-38,42,45-46,48-50,70,77,88-91,104H,3-7,16-17,21H2,1-2,8-12H3,(H,71,92)(H,72,93)(H,73,94)(H,74,97)(H,75,95)(H,78,100)(H,84,98)(H,85,106)(H,86,99)(H,87,96)(H,101,102)/b36-13+/t24-,30-,31+,32-,33+,37+,38+,42-,45-,46-,48-,49+,50+,68+,69+/m0/s1
InChI Key AGEJUJRSMSUTBD-JVEFKGINSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C69H76N18O18S6
Molecular Weight 1637.90 g/mol
Exact Mass 1636.3909247 g/mol
Topological Polar Surface Area (TPSA) 710.00 Ų
XlogP -1.60
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 31
H-Bond Donor 18
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Saalfelduracin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4862 48.62%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5327 53.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8016 80.16%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9469 94.69%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8609 86.09%
CYP3A4 substrate + 0.7623 76.23%
CYP2C9 substrate - 0.6091 60.91%
CYP2D6 substrate - 0.8495 84.95%
CYP3A4 inhibition - 0.6636 66.36%
CYP2C9 inhibition - 0.7602 76.02%
CYP2C19 inhibition - 0.7444 74.44%
CYP2D6 inhibition - 0.8878 88.78%
CYP1A2 inhibition - 0.7920 79.20%
CYP2C8 inhibition + 0.8710 87.10%
CYP inhibitory promiscuity + 0.5549 55.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5430 54.30%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7571 75.71%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7158 71.58%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8133 81.33%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8528 85.28%
Acute Oral Toxicity (c) III 0.5758 57.58%
Estrogen receptor binding - 0.5722 57.22%
Androgen receptor binding + 0.7939 79.39%
Thyroid receptor binding + 0.8246 82.46%
Glucocorticoid receptor binding + 0.8809 88.09%
Aromatase binding + 0.8011 80.11%
PPAR gamma + 0.8450 84.50%
Honey bee toxicity - 0.6078 60.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9550 95.50%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.68% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 99.02% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.31% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.04% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 97.31% 95.69%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 97.03% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.56% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.90% 87.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.75% 92.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.15% 96.38%
CHEMBL213 P08588 Beta-1 adrenergic receptor 92.92% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.65% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.58% 90.71%
CHEMBL3012 Q13946 Phosphodiesterase 7A 92.30% 99.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.71% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.69% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.40% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.29% 92.62%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 89.20% 80.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.92% 90.17%
CHEMBL2581 P07339 Cathepsin D 87.61% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 87.48% 94.75%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.24% 83.10%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.23% 97.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.19% 88.42%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.49% 91.07%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 86.42% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.01% 96.21%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.22% 81.11%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.30% 80.96%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.95% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.48% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.23% 93.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.21% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.13% 91.19%
CHEMBL5028 O14672 ADAM10 83.08% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.04% 96.90%
CHEMBL3837 P07711 Cathepsin L 82.94% 96.61%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.89% 92.29%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.65% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.03% 95.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.26% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.16% 89.34%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.89% 83.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.69% 93.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.62% 91.03%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.05% 95.00%

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 145720569
LOTUS LTS0256064
wikiData Q104911717