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(-)-Homoseongomycin

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 07b890bf-baf3-4f14-b2a8-e0da0c486f78
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name (2R)-2-acetamido-3-(2-ethyl-4,5,9-trihydroxy-10-oxobenzo[b]fluoren-11-yl)sulfanylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H21NO7S/c1-3-11-7-13-17(16(28)8-11)19-20(23(13)33-9-14(24(31)32)25-10(2)26)22(30)18-12(21(19)29)5-4-6-15(18)27/h4-8,14,27-29H,3,9H2,1-2H3,(H,25,26)(H,31,32)/t14-/m0/s1
InChI Key WZRHTIAAUUTRCD-AWEZNQCLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H21NO7S
Molecular Weight 467.50 g/mol
Exact Mass 467.10387318 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.33
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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(2R)-2-acetamido-3-(2-ethyl-4,5,9-trihydroxy-10-oxobenzo(b)fluoren-11-yl)sulfanylpropanoic acid
(2R)-2-acetamido-3-(2-ethyl-4,5,9-trihydroxy-10-oxobenzo[b]fluoren-11-yl)sulfanylpropanoic acid
(2R)-3-((2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo(b)fluoren-11-yl)sulfanyl)-2-((1-hydroxyethylidene)amino)propanoate
(2R)-3-((2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo(b)fluoren-11-yl)sulphanyl)-2-((1-hydroxyethylidene)amino)propanoate
(2R)-3-((2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo(b)fluoren-11-yl)sulphanyl)-2-((1-hydroxyethylidene)amino)propanoic acid
(2R)-3-({2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo[b]fluoren-11-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoate
(2R)-3-({2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo[b]fluoren-11-yl}sulphanyl)-2-[(1-hydroxyethylidene)amino]propanoate
(2R)-3-({2-ethyl-4,5,9-trihydroxy-10-oxo-10H-benzo[b]fluoren-11-yl}sulphanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid
RefChem:67854
CHEMBL4760075
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (-)-Homoseongomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9750 97.50%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7052 70.52%
OATP2B1 inhibitior - 0.7048 70.48%
OATP1B1 inhibitior + 0.8646 86.46%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9029 90.29%
P-glycoprotein inhibitior - 0.5701 57.01%
P-glycoprotein substrate + 0.5097 50.97%
CYP3A4 substrate + 0.6220 62.20%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.7850 78.50%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.6194 61.94%
CYP2D6 inhibition - 0.8124 81.24%
CYP1A2 inhibition + 0.5390 53.90%
CYP2C8 inhibition + 0.5083 50.83%
CYP inhibitory promiscuity + 0.5416 54.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8213 82.13%
Carcinogenicity (trinary) Non-required 0.5440 54.40%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8655 86.55%
Skin irritation - 0.7826 78.26%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3594 35.94%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6825 68.25%
skin sensitisation - 0.8351 83.51%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8869 88.69%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7285 72.85%
Acute Oral Toxicity (c) III 0.5937 59.37%
Estrogen receptor binding + 0.7837 78.37%
Androgen receptor binding + 0.7992 79.92%
Thyroid receptor binding - 0.5310 53.10%
Glucocorticoid receptor binding + 0.7631 76.31%
Aromatase binding - 0.4843 48.43%
PPAR gamma + 0.8295 82.95%
Honey bee toxicity - 0.8462 84.62%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9957 99.57%

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 99.83% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.52% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.29% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.81% 95.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 90.03% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.81% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.73% 99.15%
CHEMBL221 P23219 Cyclooxygenase-1 88.15% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.67% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 86.92% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.91% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.13% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.71% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.80% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 84.53% 95.93%
CHEMBL2535 P11166 Glucose transporter 84.43% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.43% 96.00%
CHEMBL1255126 O15151 Protein Mdm4 82.93% 90.20%
CHEMBL1951 P21397 Monoamine oxidase A 82.36% 91.49%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.95% 96.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.69% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.67% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.18% 96.95%

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 139587456
LOTUS LTS0231353
wikiData Q77566447