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Fibrostatin 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 17f00c01-d240-4783-97bb-256cda8fa239
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids > N-acyl-L-alpha-amino acids
IUPAC Name (2R)-2-acetamido-3-[(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
SMILES (Canonical) CC(=O)NC(CSCC1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC)C(=O)O
SMILES (Isomeric) CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC)C(=O)O
InChI InChI=1S/C18H19NO8S/c1-8(20)19-11(18(24)25)7-28-6-10-13(26-2)4-9-15(17(10)23)12(21)5-14(27-3)16(9)22/h4-5,11,23H,6-7H2,1-3H3,(H,19,20)(H,24,25)/t11-/m0/s1
InChI Key PBMJDDQAEYEYKK-NSHDSACASA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C18H19NO8S
Molecular Weight 409.40 g/mol
Exact Mass 409.08313774 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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91776-47-5
(2R)-2-acetamido-3-[(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
L-Cysteine, N-acetyl-S-((5,8-dihydro-1-hydroxy-3,6-dimethoxy-5,8-dioxo-2-naphthalenyl)methyl)-
(2R)-2-acetamido-3-((1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)methylsulfanyl)propanoic acid
RefChem:140391
N-Acetyl-S-((5,8-dihydro-1-hydroxy-3,6-dimethoxy-5,8-dioxo-2-naphthalenyl)methyl)-L-cysteine
orb1703449
DTXSID20919529
CHEBI:221943
AKOS040745792
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Fibrostatin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9039 90.39%
Caco-2 - 0.7514 75.14%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5339 53.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8110 81.10%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6471 64.71%
P-glycoprotein inhibitior - 0.6864 68.64%
P-glycoprotein substrate - 0.5065 50.65%
CYP3A4 substrate + 0.6011 60.11%
CYP2C9 substrate - 0.8102 81.02%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.8684 86.84%
CYP2C9 inhibition - 0.7047 70.47%
CYP2C19 inhibition - 0.8486 84.86%
CYP2D6 inhibition - 0.9179 91.79%
CYP1A2 inhibition - 0.6644 66.44%
CYP2C8 inhibition + 0.5231 52.31%
CYP inhibitory promiscuity - 0.8523 85.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.6304 63.04%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.7850 78.50%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5356 53.56%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5469 54.69%
skin sensitisation - 0.8696 86.96%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6679 66.79%
Acute Oral Toxicity (c) III 0.6489 64.89%
Estrogen receptor binding + 0.7321 73.21%
Androgen receptor binding - 0.5245 52.45%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7078 70.78%
Aromatase binding + 0.5830 58.30%
PPAR gamma + 0.7882 78.82%
Honey bee toxicity - 0.7802 78.02%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.7149 71.49%
Fish aquatic toxicity + 0.9391 93.91%

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 98.91% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.25% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 95.04% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.41% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.79% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.71% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.48% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.80% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.53% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.01% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.68% 94.45%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.57% 96.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.95% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.95% 93.56%
CHEMBL2535 P11166 Glucose transporter 83.92% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.73% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.37% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.11% 97.14%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.68% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.58% 91.19%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.45% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.24% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.66% 94.42%

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 56296
LOTUS LTS0218588
wikiData Q76005525