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Glomecidin

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 c7818d5b-3b21-49af-9974-d3f42c8d8f80
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3R,6R,9S)-6-[(2R)-butan-2-yl]-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H37N7O7/c1-4-14(2)21-25(38)32-19(10-16-11-28-13-29-16)27(40)34-22(23(36)20(35)12-30-34)26(39)31-18(24(37)33-21)9-15-5-7-17(41-3)8-6-15/h5-8,11,13-14,18-23,30,35-36H,4,9-10,12H2,1-3H3,(H,28,29)(H,31,39)(H,32,38)(H,33,37)/t14-,18+,19-,20?,21-,22?,23?/m1/s1
InChI Key NNIBMMQVFDWAAF-ABHIBMEJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H37N7O7
Molecular Weight 571.60 g/mol
Exact Mass 571.27544654 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.85
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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(3R,6R,9S)-6-[(2R)-butan-2-yl]-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

2D Structure

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2D Structure of Glomecidin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8179 81.79%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5143 51.43%
OATP2B1 inhibitior - 0.5734 57.34%
OATP1B1 inhibitior + 0.8614 86.14%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7150 71.50%
P-glycoprotein inhibitior + 0.6626 66.26%
P-glycoprotein substrate + 0.7600 76.00%
CYP3A4 substrate + 0.6674 66.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8010 80.10%
CYP3A4 inhibition - 0.9058 90.58%
CYP2C9 inhibition - 0.7987 79.87%
CYP2C19 inhibition - 0.8408 84.08%
CYP2D6 inhibition - 0.9078 90.78%
CYP1A2 inhibition - 0.8624 86.24%
CYP2C8 inhibition + 0.5929 59.29%
CYP inhibitory promiscuity - 0.8891 88.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5882 58.82%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9528 95.28%
Skin irritation - 0.8005 80.05%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4089 40.89%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.8773 87.73%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7468 74.68%
Acute Oral Toxicity (c) III 0.6351 63.51%
Estrogen receptor binding + 0.7014 70.14%
Androgen receptor binding + 0.6460 64.60%
Thyroid receptor binding - 0.4911 49.11%
Glucocorticoid receptor binding + 0.5996 59.96%
Aromatase binding - 0.5424 54.24%
PPAR gamma + 0.6765 67.65%
Honey bee toxicity - 0.7681 76.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.6404 64.04%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.68% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.27% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.38% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.64% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 94.62% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.54% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.05% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.86% 95.56%
CHEMBL4208 P20618 Proteasome component C5 90.92% 90.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.05% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.45% 97.25%
CHEMBL2535 P11166 Glucose transporter 89.11% 98.75%
CHEMBL255 P29275 Adenosine A2b receptor 86.52% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.57% 93.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 85.11% 96.69%
CHEMBL226 P30542 Adenosine A1 receptor 85.04% 95.93%
CHEMBL4040 P28482 MAP kinase ERK2 84.94% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.86% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.69% 92.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.24% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.07% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.80% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.26% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.13% 90.08%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.06% 97.33%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.83% 99.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.80% 93.40%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.71% 95.50%

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 11146223
LOTUS LTS0218798
wikiData Q77374159