Natural Product: ENC001441

NPs Basic Information

Download MOL File
Name
4-Methoxycinnamic acid
Molecular Formula C10H10O3
IUPAC Name*
(E)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILES
COC1=CC=C(C=C1)/C=C/C(=O)O
InChI
InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
InChIKey
AFDXODALSZRGIH-QPJJXVBHSA-N
Synonyms
4-Methoxycinnamic acid; 830-09-1; 943-89-5; P-METHOXYCINNAMIC ACID; 3-(4-methoxyphenyl)acrylic acid; trans-4-Methoxycinnamic acid; (E)-3-(4-Methoxyphenyl)acrylic acid; (E)-3-(4-methoxyphenyl)prop-2-enoic acid; para-methoxycinnamic acid; (E)-4-METHOXYCINNAMIC ACID; 2-Propenoic acid, 3-(4-methoxyphenyl)-; Cinnamic acid, p-methoxy-; 3-(4-Methoxyphenyl)-2-propenoic acid; 4-Methoxycinnamate; (E)-3-(4-methoxyphenyl)-2-propenoic acid; O-Methyl-p-coumaric acid; 2-Propenoic acid, 3-(4-methoxyphenyl)-, (2E)-; (2E)-3-(4-methoxyphenyl)prop-2-enoic acid; Cinnamic acid, 4-methoxy-; 4-Methoxycinnamicacid; Bernel hydro; METHOXYCINNAMIC ACID, PARA; (E)-p-Methoxycinnamic acid; MFCD00004398; p-methoxycinnamate; 4-Methoxycinnamic acid, predominantly trans; NSC-5303; NSC-623437; CHEMBL95770; 4-Methoxy-(2E)-cinnamic acid; (2E)-3-(4-METHOXYPHENYL)ACRYLIC ACID; trans-2-Propenoic acid, 3-(4-methoxyphenyl)-; 6G4ML8401A; NCGC00159448-02; (E)-3-(4-Methoxy-phenyl)-acrylic acid; 3-(4-methoxyphenyl)prop-2-enoic acid; 30-09-1; 4-Methoxy cinnamic acid; PMCA; NSC 5303; P-Methoxy ciannamic acid; EINECS 212-594-0; UNII-6G4ML8401A; AI3-23399; K3Z; EINECS 213-405-4; para-methoxycinnamate; 4-Methoxy cinnamate; P-Methoxy ciannamate; O-Methyl-p-coumarate; p-MCA; trans-4-Methoxycinnamate; O-Methyl-p-cumaric Acid; bmse010212; 4-Methoxybenzeneacrylic acid; DSSTox_CID_26059; DSSTox_RID_81310; trans-4-methoxycinnamic-acid; 2-Propenoic acid, 3-(4-methoxyphenyl)-, (E)-; DSSTox_GSID_46059; SCHEMBL58699; (E)-p-Methoxy-cinnamic acid; MLS002473129; trans-4-methoxy-cinnamic acid; 3-(4-Methoxy-phenyl)-acrylate; DTXSID1046059; AFDXODALSZRGIH-QPJJXVBHSA-; CHEBI:48541; ZINC77999; AMY4119; NSC5303; CHEBI:143736; HMS1783A08; HMS2267B19; (E)-3-(4-Methoxyphenyl)acrylate; 3-(4-methoxyphenyl)-2-Propenoate; ALBB-011726; BCP21420; HY-N1387; STR01310; Tox21_111674; BBL012085; BDBM50146453; NSC623437; STK005095; AKOS000118882; PS-5777; (E)-3-(4-methoxyphenyl)-acrylic acid; NCGC00159448-03; NCGC00159448-04; AC-10371; CAS-943-89-5; SMR000112200; 4-Methoxycinnamic acid, >=98.0% (GC); p-Methoxycinnamic acid, predominantly trans; CS-0016807; M0576; EN300-312690; (2E)-3-(4-Methoxyphenyl)-2-propenoic acid #; 4-Methoxycinnamic acid, predominantly trans, 99%; 830M091; A837404; A840486; AE-641/00135031; TRANS-3-(4-METHOXYPHENYL)-2-PROPENOIC ACID; W-100196; W-104154; Q63391599; Z56931888; 4-Methoxycinnamic acid;3-(4-Methoxyphenyl)acrylic acid; F1638-0067; 0C546A89-9721-4B4E-89EE-7EC28A9A3391
CAS 943-89-5
PubChem CID 699414
ChEMBL ID CHEMBL95770
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamic acids and deriva
        • Subclass: Cinnamic acids
          • Direct Parent: Cinnamic 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: 178.18 ALogp: 1.8
HBD: 1 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.723

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.624 MDCK Permeability: 0.00001120
Pgp-inhibitor: 0 Pgp-substrate: 0.042
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.898

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.312 Plasma Protein Binding (PPB): 80.83%
Volume Distribution (VD): 0.221 Fu: 8.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.211 CYP1A2-substrate: 0.225
CYP2C19-inhibitor: 0.071 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.064 CYP2C9-substrate: 0.872
CYP2D6-inhibitor: 0.113 CYP2D6-substrate: 0.477
CYP3A4-inhibitor: 0.032 CYP3A4-substrate: 0.074

ADMET: Excretion

Clearance (CL): 4.341 Half-life (T1/2): 0.835

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.286
Drug-inuced Liver Injury (DILI): 0.934 AMES Toxicity: 0.062
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.935 Carcinogencity: 0.667
Eye Corrosion: 0.807 Eye Irritation: 0.991
Respiratory Toxicity: 0.298
*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
ENC001578 0.660 D01ZJK 0.489
ENC001420 0.643 D0C7AA 0.466
ENC001460 0.634 D0V9EN 0.449
ENC001101 0.542 D02DPU 0.373
ENC000201 0.500 D0DJ1B 0.361
ENC001091 0.489 D0E6OC 0.338
ENC000318 0.488 D01NJI 0.333
ENC001676 0.468 D0E9CD 0.320
ENC000298 0.468 D0EJ6O 0.317
ENC001456 0.456 D05CKR 0.313
*Note: the compound similarity was calculated by RDKIT.