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Sanglifehrin D

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 2528cd10-be57-44c5-9d00-5cb5c50ea042
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,6S,9R,12S,14R,15S,16S,17E,19E,22S,25S)-22-[(2E,4E,8S,9S)-10-[(2S,3R,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-4-en-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-16-hydroxy-3-[(3-hydroxyphenyl)methyl]-12-methoxy-12,15-dimethyl-6-propan-2-yl-13,23-dioxa-1,4,7,29-tetrazatricyclo[23.3.1.09,14]nonacosa-17,19-diene-2,5,8,24-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H91N5O12/c1-12-44-32-41(8)61(64-55(44)70)40(7)31-39(6)52(77-61)35-50(69)37(4)21-15-13-16-22-38(5)51-27-18-14-17-26-49(68)42(9)54-46(28-29-60(10,75-11)78-54)56(71)63-53(36(2)3)57(72)62-48(34-43-23-19-24-45(67)33-43)58(73)66-30-20-25-47(65-66)59(74)76-51/h13-14,16-19,22-24,26,31,33,36-37,39,41-42,44,46-54,65,67-69H,12,15,20-21,25,27-30,32,34-35H2,1-11H3,(H,62,72)(H,63,71)(H,64,70)/b16-13+,18-14+,26-17+,38-22+/t37-,39+,41-,42-,44-,46+,47-,48-,49-,50-,51-,52-,53-,54+,60-,61-/m0/s1
InChI Key RYRBOTOSXJJGLX-YYUPCZRHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C61H91N5O12
Molecular Weight 1086.40 g/mol
Exact Mass 1085.66642336 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.17
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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RefChem:931245
(3S,6S,9R,12S,14R,15S,16S,17E,19E,22S,25S)-22-((2E,4E,8S,9S)-10-((2S,3R,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro(5.5)undec-4-en-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl)-16-hydroxy-3-((3-hydroxyphenyl)methyl)-12-methoxy-12,15-dimethyl-6-propan-2-yl-13,23-dioxa-1,4,7,29-tetrazatricyclo(23.3.1.09,14)nonacosa-17,19-diene-2,5,8,24-tetrone
187148-16-9
SCHEMBL2581241
SCHEMBL29711561
CHEBI:200961

2D Structure

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2D Structure of Sanglifehrin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5635 56.35%
Caco-2 - 0.8631 86.31%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6959 69.59%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.7842 78.42%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9851 98.51%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.8653 86.53%
CYP3A4 substrate + 0.7630 76.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.7551 75.51%
CYP2C9 inhibition - 0.7329 73.29%
CYP2C19 inhibition - 0.7648 76.48%
CYP2D6 inhibition - 0.8917 89.17%
CYP1A2 inhibition - 0.8379 83.79%
CYP2C8 inhibition + 0.8585 85.85%
CYP inhibitory promiscuity - 0.9229 92.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5643 56.43%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7200 72.00%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5893 58.93%
skin sensitisation - 0.8390 83.90%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9111 91.11%
Acute Oral Toxicity (c) III 0.6469 64.69%
Estrogen receptor binding + 0.7810 78.10%
Androgen receptor binding + 0.7719 77.19%
Thyroid receptor binding + 0.6788 67.88%
Glucocorticoid receptor binding + 0.7880 78.80%
Aromatase binding + 0.6045 60.45%
PPAR gamma + 0.8362 83.62%
Honey bee toxicity - 0.6012 60.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9762 97.62%

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 99.87% 98.95%
CHEMBL1949 P62937 Cyclophilin A 99.08% 98.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.13% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.13% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.54% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.40% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 96.25% 99.18%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.84% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.49% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.43% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.39% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.05% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.93% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.46% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.34% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.14% 97.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.81% 82.38%
CHEMBL325 Q13547 Histone deacetylase 1 92.49% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 92.20% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.58% 93.40%
CHEMBL236 P41143 Delta opioid receptor 89.24% 99.35%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.74% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.63% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 88.54% 97.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.57% 96.47%
CHEMBL4616 Q92847 Ghrelin receptor 87.31% 92.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.24% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 86.21% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.96% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.66% 91.07%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.20% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.60% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.57% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.77% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.75% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.13% 92.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.07% 91.71%
CHEMBL340 P08684 Cytochrome P450 3A4 82.88% 91.19%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.48% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.46% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.61% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.21% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.08% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.01% 99.15%
CHEMBL2535 P11166 Glucose transporter 80.88% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.56% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.55% 96.90%

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 10011412
LOTUS LTS0030660
wikiData Q77280760