NPs Basic Information

Name
Fumaric Acid
Molecular Formula C4H4O4
IUPAC Name*
(E)-but-2-enedioic acid
SMILES
C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InChIKey
VZCYOOQTPOCHFL-OWOJBTEDSA-N
Synonyms
fumaric acid; 110-17-8; trans-Butenedioic acid; fumarate; Allomaleic acid; Lichenic acid; (2E)-but-2-enedioic acid; Boletic acid; 2-Butenedioic acid; Tumaric acid; trans-1,2-Ethylenedicarboxylic acid; But-2-enedioic acid; Allomalenic acid; trans-2-Butenedioic acid; (E)-2-Butenedioic acid; 2-Butenedioic acid, (E)-; Fumaricum acidum; 2-Butenedioic acid (E)-; Kyselina fumarova; USAF EK-P-583; FEMA No. 2488; Butenedioic acid; Butenedioic acid, (E)-; (2E)-2-butenedioic acid; (E)-but-2-enedioic acid; 2-Butenedioic acid (2E)-; Caswell No. 465E; NSC-2752; FEMA Number 2488; 2-(E)-Butenedioic acid; 1,2-Ethylenedicarboxylic acid, (E); CCRIS 1039; HSDB 710; Allomaleic-acid; U-1149; Boletic-acid; trans-but-2-enedioic acid; 1,2-Ethenedicarboxylic acid, trans-; EPA Pesticide Chemical Code 051201; Fumaric acid (NF); Fumaric acid [NF]; (E)-Butenedioic acid; AI3-24236; 6915-18-0; INS NO.297; CHEBI:18012; INS-297; NSC2752; FC 33; 88XHZ13131; fum; E297; Lichenic acid (VAN); E-297; DSSTox_CID_1518; (E)-2-Butenedioate; DSSTox_RID_76195; DSSTox_GSID_21518; Fumaric acid 1000 microg/mL in Acetonitrile:Water; Kyselina fumarova [Czech]; (2E)-but-2-enedioate; Fumarsaeure; Donitic acid; but-2-enedioicacid; 9003-16-1; CAS-110-17-8; fumarate, 10; E-2-Butenedioic acid; Fumaric acid (8CI); EINECS 203-743-0; FC 33 (acid); Futrans-2-Butenedioic Acid; BRN 0605763; Allomaleate; Boletate; Lichenate; fumeric acid; UNII-88XHZ13131; trans-Butenedioate; NCGC00091192-02; Fumaric Acid,(S); Maleic Acid (MA); MFCD00002700; trans-2-Butenedioate; Fumaric Acid (FA); 2-(E)-Butenedioate; Fumaric acid, 99%; ethylenedicarboxylic acid; (Trans)-butenedioic acid; F0067; Fumaric acid, >=99%; bmse000083; FUMARIC ACID [II]; FUMARIC ACID [MI]; EC 203-743-0; WLN: QV1U1VQ-T; FUMARIC ACID [FCC]; SCHEMBL1177; FUMARIC ACID [FHFI]; FUMARIC ACID [HSDB]; FUMARIC ACID [INCI]; FUMARIC ACID [VANDF]; 4-02-00-02202 (Beilstein Handbook Reference); MLS002454406; 2-butenedioic acid, (2E)-; FUMARIC ACID [MART.]; (2E)-2-Butenedioic acid #; FUMARIC ACID [USP-RS]; FUMARIC ACID [WHO-DD]; CHEMBL503160; Fumaric Acid (Fragrance Grade); FUMARICUM ACIDUM [HPUS]; trans-1,2-Ethylenedicarboxylate; DTXSID3021518; BDBM26122; CHEBI:22958; 2(TRANS)-BUTENEDIOIC ACID; HMS2270C12; Pharmakon1600-01301022; Fumaric acid, >=99.0% (T); AMY30339; FUMARIC ACID [USP IMPURITY]; STR02646; ZINC3860193; Tox21_201769; Tox21_302826; 2-Butenedioic acid (2E)- (9CI); Fumaric acid, >=99%, FCC, FG; NSC760395; s4952; AKOS000118896; Fumaric acid, qNMR Standard for DMSO; CCG-266065; CS-W016599; DB01677; HY-W015883; NSC-760395; NCGC00091192-01; NCGC00091192-03; NCGC00256360-01; NCGC00259318-01; BP-13087; Fumaric acid, tested according to USP/NF; LS-12976; SMR000112117; Fumaric acid, puriss., >=99.5% (T); MALIC ACID IMPURITY A [EP IMPURITY]; EN300-17996; Fumaric acid, Vetec(TM) reagent grade, 99%; 1, (E); C00122; D02308; D85166; Q139857; Fumaric acid, BioReagent, suitable for cell culture; J-002389; Fumarate; 2-Butenedioic acid; Trans-Butenedioic acid; SODIUM AUROTHIOMALATE IMPURITY B [EP IMPURITY]; Z57127460; F8886-8257; Fumaric acid, certified reference material, TraceCERT(R); 26B3632D-E93F-4655-90B0-3C17855294BA; Fumaric acid, anhydrous, free-flowing, Redi-Dri(TM), >=99%; Fumaric acid, European Pharmacopoeia (EP) Reference Standard; Fumaric acid, United States Pharmacopeia (USP) Reference Standard; Fumaric Acid, Pharmaceutical Secondary Standard; Certified Reference Material; 623158-97-4
CAS 110-17-8
PubChem CID 444972
ChEMBL ID CHEMBL503160
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Dicarboxylic acids and de
          • Direct Parent: Dicarboxylic acids and de

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 116.07 ALogp: -0.3
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 0
Heavy Atoms: 8 QED Weighted: 0.503

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.65 MDCK Permeability: 0.00002210
Pgp-inhibitor: 0 Pgp-substrate: 0.044
Human Intestinal Absorption (HIA): 0.107 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.094 Plasma Protein Binding (PPB): 39.78%
Volume Distribution (VD): 0.447 Fu: 31.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.045
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.034
CYP2C9-inhibitor: 0.102 CYP2C9-substrate: 0.314
CYP2D6-inhibitor: 0.052 CYP2D6-substrate: 0.123
CYP3A4-inhibitor: 0.017 CYP3A4-substrate: 0.004

ADMET: Excretion

Clearance (CL): 1.982 Half-life (T1/2): 0.905

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.853
Drug-inuced Liver Injury (DILI): 0.743 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.255 Maximum Recommended Daily Dose: 0.004
Skin Sensitization: 0.879 Carcinogencity: 0.03
Eye Corrosion: 0.991 Eye Irritation: 0.45
Respiratory Toxicity: 0.354
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001541 0.643 D06VNK 0.333
ENC004134 0.359 D0G4JI 0.320
ENC003852 0.346 D01GYK 0.294
ENC000062 0.333 D00ENY 0.286
ENC001586 0.323 D0A7MY 0.278
ENC000061 0.320 D05ZGQ 0.270
ENC000044 0.313 D0RN2W 0.270
ENC000148 0.292 D0X5SI 0.263
ENC006057 0.269 D0V9EN 0.250
ENC006058 0.269 D01NJI 0.250
*Note: the compound similarity was calculated by RDKIT.