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Graphiumin F

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 c46dcf23-fbb9-4257-b5b5-b00a63fca572
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name [(1R,4S,5S,11R,14S,15S)-15-[(3S)-3-hydroxyoctanoyl]oxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-5-yl] (3S)-3-hydroxyoctanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H50N2O9S2/c1-5-7-9-13-25(39)18-29(41)46-27-15-11-12-23-20-35(48-3)33(43)38-32-24(21-36(38,49-4)34(44)37(35)31(23)27)22-45-17-16-28(32)47-30(42)19-26(40)14-10-8-6-2/h11-12,15-17,22,25-28,31-32,39-40H,5-10,13-14,18-21H2,1-4H3/t25-,26-,27-,28-,31-,32-,35+,36+/m0/s1
InChI Key NGEGLVLHXITUQH-UNGBEAOESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50N2O9S2
Molecular Weight 718.90 g/mol
Exact Mass 718.29577352 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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((1R,4S,5S,11R,14S,15S)-15-((3S)-3-hydroxyoctanoyl)oxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo(11.8.0.03,11.04,9.014,20)henicosa-6,8,16,19-tetraen-5-yl) (3S)-3-hydroxyoctanoate
(1R,4S,5S,11R,14S,15S)-15-(((3S)-3-hydroxyoctanoyl)oxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo(11.8.0.0,.0,.0,)henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoic acid
(1R,4S,5S,11R,14S,15S)-15-(((3S)-3-hydroxyoctanoyl)oxy)-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo(11.8.0.0,.0,.0,)henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate
(1R,4S,5S,11R,14S,15S)-15-(((3S)-3-hydroxyoctanoyl)oxy)-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo(11.8.0.0,.0,.0,)henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoic acid
(1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoic acid
(1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate
(1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoic acid
[(1R,4S,5S,11R,14S,15S)-15-[(3S)-3-hydroxyoctanoyl]oxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-5-yl] (3S)-3-hydroxyoctanoate
RefChem:144349
CHEBI:207665
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Graphiumin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8039 80.39%
Caco-2 - 0.8324 83.24%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4911 49.11%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9879 98.79%
P-glycoprotein inhibitior + 0.7793 77.93%
P-glycoprotein substrate + 0.7004 70.04%
CYP3A4 substrate + 0.6775 67.75%
CYP2C9 substrate - 0.8287 82.87%
CYP2D6 substrate - 0.8617 86.17%
CYP3A4 inhibition - 0.7643 76.43%
CYP2C9 inhibition - 0.7695 76.95%
CYP2C19 inhibition - 0.7425 74.25%
CYP2D6 inhibition - 0.8803 88.03%
CYP1A2 inhibition - 0.7791 77.91%
CYP2C8 inhibition + 0.5380 53.80%
CYP inhibitory promiscuity - 0.6595 65.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4776 47.76%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9173 91.73%
Skin irritation - 0.7422 74.22%
Skin corrosion - 0.9137 91.37%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3977 39.77%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6155 61.55%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.6650 66.50%
Acute Oral Toxicity (c) III 0.5636 56.36%
Estrogen receptor binding + 0.8569 85.69%
Androgen receptor binding + 0.7577 75.77%
Thyroid receptor binding + 0.5451 54.51%
Glucocorticoid receptor binding + 0.7200 72.00%
Aromatase binding + 0.5741 57.41%
PPAR gamma + 0.6869 68.69%
Honey bee toxicity - 0.8151 81.51%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5375 53.75%
Fish aquatic toxicity + 0.9741 97.41%

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 99.25% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.40% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.47% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.18% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.92% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.22% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.40% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.75% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.62% 91.19%
CHEMBL230 P35354 Cyclooxygenase-2 86.17% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.43% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.63% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.23% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.44% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.10% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.04% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.54% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.08% 90.71%

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 139585660
LOTUS LTS0051312
wikiData Q77484684