Natural Product: ENC001101

NPs Basic Information

Download MOL File
Name
Ferulic acid
Molecular Formula C10H10O4
IUPAC Name*
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O)O
InChI
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKey
KSEBMYQBYZTDHS-HWKANZROSA-N
Synonyms
ferulic acid; trans-Ferulic Acid; 1135-24-6; 537-98-4; 4-Hydroxy-3-methoxycinnamic acid; trans-4-Hydroxy-3-methoxycinnamic acid; 3-(4-Hydroxy-3-methoxyphenyl)acrylic acid; (E)-Ferulic acid; ferulate; Coniferic acid; 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-; 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid; Ferulic acid, trans-; Fumalic acid; (E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid; (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid; Cinnamic acid, 4-hydroxy-3-methoxy-; 3-methoxy-4-hydroxycinnamic acid; Cinnamic acid, 4-hydroxy-3-methoxy-, (E)-; MFCD00004400; (E)-4-Hydroxy-3-methoxycinnamic acid; 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-; (E)-4'-Hydroxy-3'-methoxycinnamic acid; (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid; (2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid; Cinnamic acid, 4-hydroxy-3-methoxy-, trans-; 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)-; AVM951ZWST; (E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid; 97274-61-8; (2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid; Fumalic acid (Ferulic acid); 4-Hydroxy-3-methoxycinnamate; CHEMBL32749; CHEBI:17620; NSC2821; NSC-2821; 3-Methoxy-4-hydroxy-trans-cinnamate; NSC-51986; (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid; (E)-Ferulate; 3-(4-Hydroxy-3-methoxyphenyl)propenoic acid; trans-Ferulic Acid (purified by sublimation); CINNAMIC ACID,4-HYDROXY,3-METHOXY FERULIC ACID; caffeic acid 3-methyl ether; 3-methoxy-4-hydroxy-trans-cinnamic acid; SMR000112202; 4-Hydroxy-3-methoxy cinnamic acid; EINECS 208-679-7; UNII-AVM951ZWST; ferulic acid (trans-4-hydroxy-3-methoxycinnamic acid); ferulasaure; Ferulicacid; trans-Ferulate; (E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate; CCRIS 3256; CCRIS 7127; CCRIS 7575; HSDB 7663; trans-FerulicAcid; NSC-674320; NSC 2821; Ferulic acid, E-; EINECS 214-490-0; NSC 51986; (E)-Coniferic acid; trans-4-Hydroxy-3-methoxycinnamicacid; Ferulic acid (M5); NSC 674320; Ferulic Acid ,(S); FERULIC-ACID; Ferulic Acid, Synthetic; Spectrum5_000554; bmse000459; bmse000587; bmse010211; FERULIC ACID [MI]; trans-Ferulic acid, 99%; FERULIC ACID [HSDB]; FERULIC ACID [INCI]; SCHEMBL15673; BSPBio_003168; MLS001066385; MLS001332483; MLS001332484; MLS002207079; MLS006011435; SPECTRUM1501017; trans-Ferulic acid, >=99%; FERULIC ACID [USP-RS]; FERULIC ACID [WHO-DD]; ZINC58258; DTXSID70892035; HMS1921D05; HMS2269P04; (E)-4-Hydroxy-3-methoxycinnamate; trans-4-Hydroxy-3-methoxycinnamate; ALBB-013505; BCP21231; BCP21789; HY-N0060; NSC51986; STR00961; (E)-4-hydroxy-3-methoxy-Cinnamate; TRANS-FERULIC ACID [WHO-DD]; (E)4-hydroxy-3-methoxycinnamic acid; AC7905; BBL010345; BDBM50214744; CCG-38860; s2300; STK801551; AKOS000263735; AC-7965; BCP9000163; DB07767; PS-3435; SDCCGMLS-0066667.P001; trans-3-methoxy-4-hydroxycinnamic acid; (E)-4-hydroxy-3-methoxy-Cinnamic acid; 3-(4-Hydroxy-3-methoxyphenyl)propenoate; 4-Hydroxy-3-methoxycinnamic acid, trans; NCGC00094889-01; NCGC00094889-02; NCGC00094889-03; NCGC00094889-04; AC-10321; BS-17543; SMR004703246; AM20060784; CS-0007108; F1257; H0267; SW219616-1; EN300-16798; C01494; Trans-3-(4-hydroxy-3-methoxyphenyl)acrylic acid; A829775; Q417362; SR-01000765539; (2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate; (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoicacid; J-002980; SR-01000765539-3; Z56782558; (E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoic acid; 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID; FERULIC ACID (CONSTITUENT OF BLACK COHOSH) [DSC]; 055E203F-B305-4B7F-8CE7-F9C0C03AB609; 3986A1BE-A670-4B06-833B-E17253079FD8; Ferulic acid, European Pharmacopoeia (EP) Reference Standard; trans-Ferulic acid, certified reference material, TraceCERT(R); Diethyl2-(acetamido)-2-(2-(bromomethyl)-5-nitrobenzyl)malonate; Ferulic acid, United States Pharmacopeia (USP) Reference Standard; trans-Ferulic acid, matrix substance for MALDI-MS, >=99.0% (HPLC); Ferulic Acid, Pharmaceutical Secondary Standard; Certified Reference Material; 831-85-6
CAS 537-98-4
PubChem CID 445858
ChEMBL ID CHEMBL32749
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamic acids and deriva
        • Subclass: Hydroxycinnamic acids and
          • Direct Parent: Hydroxycinnamic acids

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: 194.18 ALogp: 1.5
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.722

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.902 MDCK Permeability: 0.00001460
Pgp-inhibitor: 0 Pgp-substrate: 0.086
Human Intestinal Absorption (HIA): 0.03 20% Bioavailability (F20%): 0.047
30% Bioavailability (F30%): 0.584

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.329 Plasma Protein Binding (PPB): 89.75%
Volume Distribution (VD): 0.339 Fu: 6.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.059 CYP1A2-substrate: 0.478
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.142 CYP2C9-substrate: 0.367
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.199
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.075

ADMET: Excretion

Clearance (CL): 7.48 Half-life (T1/2): 0.926

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.345
Drug-inuced Liver Injury (DILI): 0.511 AMES Toxicity: 0.114
Rat Oral Acute Toxicity: 0.733 Maximum Recommended Daily Dose: 0.076
Skin Sensitization: 0.929 Carcinogencity: 0.443
Eye Corrosion: 0.515 Eye Irritation: 0.979
Respiratory Toxicity: 0.72
*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
ENC001440 0.659 D0V9EN 0.659
ENC000068 0.619 D0E9CD 0.478
ENC000296 0.591 D01ZJK 0.408
ENC000027 0.581 D0E6OC 0.382
ENC001848 0.548 D0C4YC 0.367
ENC001441 0.542 D03LGG 0.356
ENC001056 0.522 D0U5CE 0.356
ENC000777 0.521 D0U0OT 0.345
ENC001420 0.511 D01WJL 0.340
ENC000325 0.500 D0C7AA 0.338
*Note: the compound similarity was calculated by RDKIT.