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Cystargamide B

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 0214429a-34d8-478a-b584-8dc6d9fb9ee0
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[(3S,6R,9R,12R,15R,16S)-12-benzyl-15-[(3-heptyloxirane-2-carbonyl)amino]-6-[(5-hydroxy-1H-indol-3-yl)methyl]-3-(4-hydroxyphenyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H56N6O12/c1-3-4-5-6-10-13-37-41(65-37)46(62)52-39-26(2)64-47(63)40(28-14-16-30(54)17-15-28)53-44(60)36(23-29-25-48-33-19-18-31(55)24-32(29)33)50-42(58)34(20-21-38(56)57)49-43(59)35(51-45(39)61)22-27-11-8-7-9-12-27/h7-9,11-12,14-19,24-26,34-37,39-41,48,54-55H,3-6,10,13,20-23H2,1-2H3,(H,49,59)(H,50,58)(H,51,61)(H,52,62)(H,53,60)(H,56,57)/t26-,34+,35+,36+,37?,39+,40-,41?/m0/s1
InChI Key QHIBPNXVPCLUDJ-IAIRAIOASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H56N6O12
Molecular Weight 897.00 g/mol
Exact Mass 896.39562124 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cystargamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9338 93.38%
Caco-2 - 0.8855 88.55%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4443 44.43%
OATP2B1 inhibitior - 0.5791 57.91%
OATP1B1 inhibitior + 0.7921 79.21%
OATP1B3 inhibitior + 0.9097 90.97%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.7921 79.21%
BSEP inhibitior + 0.9428 94.28%
P-glycoprotein inhibitior + 0.7539 75.39%
P-glycoprotein substrate + 0.8376 83.76%
CYP3A4 substrate + 0.7141 71.41%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.8478 84.78%
CYP3A4 inhibition + 0.5798 57.98%
CYP2C9 inhibition - 0.8275 82.75%
CYP2C19 inhibition - 0.7295 72.95%
CYP2D6 inhibition - 0.8681 86.81%
CYP1A2 inhibition - 0.7591 75.91%
CYP2C8 inhibition + 0.8075 80.75%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5666 56.66%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6569 65.69%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8652 86.52%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8390 83.90%
Acute Oral Toxicity (c) III 0.5745 57.45%
Estrogen receptor binding + 0.8276 82.76%
Androgen receptor binding + 0.7600 76.00%
Thyroid receptor binding + 0.5665 56.65%
Glucocorticoid receptor binding + 0.5823 58.23%
Aromatase binding + 0.5465 54.65%
PPAR gamma + 0.7530 75.30%
Honey bee toxicity - 0.8083 80.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6250 62.50%
Fish aquatic toxicity + 0.9787 97.87%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.87% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.39% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.55% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.60% 92.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.72% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 94.41% 91.49%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.23% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.84% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.79% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.43% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.17% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.84% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.53% 98.59%
CHEMBL340 P08684 Cytochrome P450 3A4 88.07% 91.19%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.00% 93.99%
CHEMBL3401 O75469 Pregnane X receptor 87.63% 94.73%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.12% 82.38%
CHEMBL1781 P11387 DNA topoisomerase I 85.93% 97.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.77% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.62% 95.89%
CHEMBL4644 P41968 Melanocortin receptor 3 83.45% 99.52%
CHEMBL2535 P11166 Glucose transporter 83.37% 98.75%
CHEMBL2327 P21452 Neurokinin 2 receptor 83.23% 98.89%
CHEMBL4530 P00488 Coagulation factor XIII 83.05% 96.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.66% 90.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.00% 91.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.58% 89.62%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.20% 96.25%

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 139589531
LOTUS LTS0087742
wikiData Q105220935