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10-Formylfolic acid

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 f8d0b2ac-0621-465f-99fd-ca66a3c6dc4a
Taxonomy Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Folic acids and derivatives > Folic acids
IUPAC Name (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
SMILES (Canonical) C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2=CN=C3C(=N2)C(=O)NC(=N3)N)C=O
SMILES (Isomeric) C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CC2=CN=C3C(=N2)C(=O)NC(=N3)N)C=O
InChI InChI=1S/C20H19N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,7,9,13H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,22,25,26,32)/t13-/m0/s1
InChI Key UGWUWNVTCLDEOG-ZDUSSCGKSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C20H19N7O7
Molecular Weight 469.40 g/mol
Exact Mass 469.13459597 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -0.49
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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134-05-4
10-Formyl Folic Acid
formylfolic acid
10-Formyldihydropteroylglutamate
AI902R79R1
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
25377-55-3
L-Glutamic acid, N-(4-(((2-amino-1,4,?,?-tetrahydro-4-oxo-6-pteridinyl)methyl)formylamino)benzoyl)-
L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)formylamino)benzoyl)-
N10-Formylfolic Acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 10-Formylfolic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6418 64.18%
Caco-2 - 0.9164 91.64%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4848 48.48%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8928 89.28%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.9209 92.09%
OCT2 inhibitior - 0.9067 90.67%
BSEP inhibitior - 0.8167 81.67%
P-glycoprotein inhibitior - 0.7659 76.59%
P-glycoprotein substrate + 0.6244 62.44%
CYP3A4 substrate + 0.6027 60.27%
CYP2C9 substrate - 0.8040 80.40%
CYP2D6 substrate - 0.8727 87.27%
CYP3A4 inhibition - 0.8608 86.08%
CYP2C9 inhibition - 0.8887 88.87%
CYP2C19 inhibition - 0.8922 89.22%
CYP2D6 inhibition - 0.9403 94.03%
CYP1A2 inhibition - 0.9256 92.56%
CYP2C8 inhibition - 0.8462 84.62%
CYP inhibitory promiscuity - 0.9724 97.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6470 64.70%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9731 97.31%
Skin irritation - 0.7823 78.23%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5258 52.58%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.6801 68.01%
skin sensitisation - 0.8771 87.71%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6473 64.73%
Acute Oral Toxicity (c) III 0.5821 58.21%
Estrogen receptor binding - 0.5867 58.67%
Androgen receptor binding - 0.6075 60.75%
Thyroid receptor binding + 0.7093 70.93%
Glucocorticoid receptor binding - 0.7242 72.42%
Aromatase binding + 0.6000 60.00%
PPAR gamma + 0.7094 70.94%
Honey bee toxicity - 0.8554 85.54%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.6653 66.53%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.17% 90.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.59% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.36% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.01% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL1781 P11387 DNA topoisomerase I 91.70% 97.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.31% 93.00%
CHEMBL1829 O15379 Histone deacetylase 3 89.68% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.04% 99.23%
CHEMBL1255126 O15151 Protein Mdm4 88.97% 90.20%
CHEMBL202 P00374 Dihydrofolate reductase 88.92% 89.92%
CHEMBL3232685 O00257 E3 SUMO-protein ligase CBX4 87.78% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 87.68% 94.73%
CHEMBL2581 P07339 Cathepsin D 87.21% 98.95%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 86.94% 95.48%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.15% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.83% 96.00%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 85.26% 81.58%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.20% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.55% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.15% 86.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.89% 87.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.78% 96.90%
CHEMBL1892 Q04609 Glutamate carboxypeptidase II 81.26% 97.50%

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.
Capsicum annuum

Cross-Links

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PubChem 135405023
LOTUS LTS0028233
wikiData Q83026713