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Lyngbyazothrin C

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 0e75a7a3-fbf3-48f4-af7d-55500d69fc58
Taxonomy Organic Polymers > Polypeptides
IUPAC Name [1-[(3S,12S,19S,28S,31E,34S,37R,40S)-12-(3-amino-3-oxopropyl)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl] 2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C74H109N13O22/c1-10-40(5)61-69(102)81-52(38-88)66(99)77-48(11-2)65(98)83-62(41(6)89)70(103)79-50(27-22-43-20-25-46(108-9)26-21-43)72(105)86-31-12-15-53(86)67(100)80-51(35-47(36-58(93)57(92)33-39(3)4)109-74(107)56(84(8)42(7)90)34-44-18-23-45(91)24-19-44)63(96)71(104)78-49(28-29-59(75)94)64(97)76-37-60(95)85-30-14-17-55(85)73(106)87-32-13-16-54(87)68(101)82-61/h11,18-21,23-26,39-41,47,49-58,61-63,88-89,91-93,96H,10,12-17,22,27-38H2,1-9H3,(H2,75,94)(H,76,97)(H,77,99)(H,78,104)(H,79,103)(H,80,100)(H,81,102)(H,82,101)(H,83,98)/b48-11+/t40-,41+,47?,49-,50?,51?,52-,53-,54-,55-,56?,57?,58?,61+,62-,63?/m0/s1
InChI Key IURIYLBJXOYFRR-RWODJXAHSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C74H109N13O22
Molecular Weight 1532.70 g/mol
Exact Mass 1531.78101216 g/mol
Topological Polar Surface Area (TPSA) 514.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -3.04
H-Bond Acceptor 22
H-Bond Donor 15
Rotatable Bonds 23

Synonyms

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RefChem:154689
1182344-89-3
1-((9S,15S,18R,20aS,25aS,34S,40aS,E)-34-(3-amino-3-oxopropyl)-18-((S)-sec-butyl)-12-ethylidene-37-hydroxy-9-((R)-1-hydroxyethyl)-15-(hydroxymethyl)-6-(4-methoxyphenethyl)-5,8,11,14,17,20,25,30,33,36,40-undecaoxooctatriacontahydro-1H,25H-tripyrrolo(1,2-b1:1',2'-g:1'',2''-j)(1,4,7,10,13,16,19,22,25,28,31)undecaazacyclotetratriacontin-38-yl)-4,5-dihydroxy-7-methyloctan-2-yl N-acetyl-N-methyltyrosinate
SCHEMBL29885737
CHEBI:210924

2D Structure

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2D Structure of Lyngbyazothrin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8062 80.62%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5791 57.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7936 79.36%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9557 95.57%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8793 87.93%
CYP3A4 substrate + 0.7607 76.07%
CYP2C9 substrate - 0.5970 59.70%
CYP2D6 substrate - 0.8491 84.91%
CYP3A4 inhibition - 0.6691 66.91%
CYP2C9 inhibition - 0.8373 83.73%
CYP2C19 inhibition - 0.8728 87.28%
CYP2D6 inhibition - 0.8775 87.75%
CYP1A2 inhibition - 0.8973 89.73%
CYP2C8 inhibition + 0.8470 84.70%
CYP inhibitory promiscuity - 0.9182 91.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5411 54.11%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7622 76.22%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7383 73.83%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5560 55.60%
skin sensitisation - 0.8707 87.07%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7987 79.87%
Acute Oral Toxicity (c) III 0.6230 62.30%
Estrogen receptor binding + 0.5569 55.69%
Androgen receptor binding + 0.7635 76.35%
Thyroid receptor binding + 0.7290 72.90%
Glucocorticoid receptor binding + 0.8259 82.59%
Aromatase binding + 0.7632 76.32%
PPAR gamma + 0.7973 79.73%
Honey bee toxicity - 0.6042 60.42%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9582 95.82%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.82% 96.09%
CHEMBL3837 P07711 Cathepsin L 99.66% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.85% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 98.14% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.96% 97.09%
CHEMBL1801 P00747 Plasminogen 97.73% 92.44%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.05% 94.66%
CHEMBL226 P30542 Adenosine A1 receptor 96.18% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.42% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.87% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.68% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.98% 95.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.89% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.45% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 92.39% 97.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.88% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.16% 91.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.72% 99.17%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 90.44% 96.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.95% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.83% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.00% 90.71%
CHEMBL2443 P49862 Kallikrein 7 88.41% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.10% 90.17%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 87.78% 94.36%
CHEMBL340 P08684 Cytochrome P450 3A4 87.43% 91.19%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 87.38% 88.33%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 87.37% 97.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.60% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.21% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.15% 97.25%
CHEMBL4208 P20618 Proteasome component C5 86.09% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.00% 98.59%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.90% 92.12%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.57% 97.64%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.90% 90.95%
CHEMBL2535 P11166 Glucose transporter 84.41% 98.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.28% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.22% 94.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.15% 94.97%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 83.92% 99.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.79% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.76% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.69% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.45% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.00% 95.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.90% 92.94%
CHEMBL4071 P08311 Cathepsin G 80.70% 94.64%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 44254510
LOTUS LTS0201771
wikiData Q105179517