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Unguisin 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 f687a15a-3130-42ff-acf6-98bd77ca73b3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3R,6R,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H54N8O8/c1-22(2)33-39(55)45-29(18-25-12-7-6-8-13-25)37(53)48-34(23(3)4)40(56)46-31(21-49)38(54)44-30(19-26-20-42-28-15-10-9-14-27(26)28)36(52)41-17-11-16-32(50)43-24(5)35(51)47-33/h6-10,12-15,20,22-24,29-31,33-34,42,49H,11,16-19,21H2,1-5H3,(H,41,52)(H,43,50)(H,44,54)(H,45,55)(H,46,56)(H,47,51)(H,48,53)/t24-,29+,30-,31-,33-,34-/m1/s1
InChI Key DYUXTXRHHWGWDU-FAPNWWIJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H54N8O8
Molecular Weight 774.90 g/mol
Exact Mass 774.40646071 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 0.10
H-Bond Acceptor 8
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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(3R,6R,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
RefChem:933812
478270-73-4
CHEBI:197841

2D Structure

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2D Structure of Unguisin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9192 91.92%
Caco-2 - 0.8849 88.49%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7075 70.75%
OATP2B1 inhibitior - 0.5687 56.87%
OATP1B1 inhibitior + 0.8803 88.03%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.8080 80.80%
OCT2 inhibitior - 0.8649 86.49%
BSEP inhibitior + 0.9603 96.03%
P-glycoprotein inhibitior + 0.7597 75.97%
P-glycoprotein substrate + 0.7234 72.34%
CYP3A4 substrate + 0.6568 65.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8119 81.19%
CYP3A4 inhibition - 0.7933 79.33%
CYP2C9 inhibition - 0.8507 85.07%
CYP2C19 inhibition - 0.8714 87.14%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.8785 87.85%
CYP2C8 inhibition - 0.6630 66.30%
CYP inhibitory promiscuity - 0.8378 83.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6481 64.81%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9250 92.50%
Skin irritation - 0.7955 79.55%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6787 67.87%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8927 89.27%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8584 85.84%
Acute Oral Toxicity (c) III 0.6407 64.07%
Estrogen receptor binding + 0.7805 78.05%
Androgen receptor binding + 0.5202 52.02%
Thyroid receptor binding + 0.5914 59.14%
Glucocorticoid receptor binding + 0.6538 65.38%
Aromatase binding + 0.5718 57.18%
PPAR gamma + 0.7866 78.66%
Honey bee toxicity - 0.8386 83.86%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.5712 57.12%

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 99.49% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.95% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.09% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.96% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.27% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.66% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.34% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.95% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.55% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.76% 91.71%
CHEMBL1949 P62937 Cyclophilin A 90.64% 98.57%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.63% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.31% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.28% 92.62%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 87.98% 90.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.97% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 85.20% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.14% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.07% 95.50%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 83.83% 99.09%
CHEMBL1951 P21397 Monoamine oxidase A 83.80% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 83.30% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 82.71% 95.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.37% 92.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.25% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.01% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.79% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.06% 95.83%

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 139583185
LOTUS LTS0021024
wikiData Q75056258