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Lyngbyabellin A

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 29add031-a9a9-46cb-953a-ec75534d100e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36)/t15-,18-,20-,21+/m0/s1
InChI Key VJSNPXXBMRWPEJ-CEDBRAGKSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40Cl2N4O7S2
Molecular Weight 691.70 g/mol
Exact Mass 690.1715474 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.52
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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273202-85-0
MLS003235803
CHEMBL453207
SCHEMBL6347773
DTXSID001046142
SMR001918767
(7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone

2D Structure

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2D Structure of Lyngbyabellin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8861 88.61%
Caco-2 - 0.8242 82.42%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.3874 38.74%
OATP2B1 inhibitior - 0.7102 71.02%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9148 91.48%
P-glycoprotein inhibitior + 0.7819 78.19%
P-glycoprotein substrate + 0.7266 72.66%
CYP3A4 substrate + 0.6838 68.38%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.8780 87.80%
CYP3A4 inhibition - 0.7917 79.17%
CYP2C9 inhibition - 0.7804 78.04%
CYP2C19 inhibition - 0.6940 69.40%
CYP2D6 inhibition - 0.8880 88.80%
CYP1A2 inhibition - 0.7648 76.48%
CYP2C8 inhibition + 0.6591 65.91%
CYP inhibitory promiscuity - 0.8968 89.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.5371 53.71%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9330 93.30%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9086 90.86%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6448 64.48%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6427 64.27%
skin sensitisation - 0.8141 81.41%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5884 58.84%
Acute Oral Toxicity (c) III 0.5981 59.81%
Estrogen receptor binding + 0.7366 73.66%
Androgen receptor binding + 0.6491 64.91%
Thyroid receptor binding + 0.6335 63.35%
Glucocorticoid receptor binding + 0.7027 70.27%
Aromatase binding + 0.7119 71.19%
PPAR gamma + 0.6484 64.84%
Honey bee toxicity - 0.8046 80.46%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8298 82.98%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.60% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.23% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.16% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.30% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 93.26% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.07% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 92.37% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.01% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.35% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.34% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.19% 92.88%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 89.93% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.92% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.21% 97.79%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.54% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.46% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.28% 94.00%
CHEMBL3524 P56524 Histone deacetylase 4 86.66% 92.97%
CHEMBL3384 Q16512 Protein kinase N1 86.32% 80.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.17% 90.08%
CHEMBL299 P17252 Protein kinase C alpha 86.09% 98.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.73% 88.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.44% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.36% 97.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 84.31% 88.84%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.96% 93.56%
CHEMBL325 Q13547 Histone deacetylase 1 81.88% 95.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.21% 97.14%

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 10032587
LOTUS LTS0031845
wikiData Q105287492