NPs Basic Information

Name
Vanillin
Molecular Formula C8H8O3
IUPAC Name*
4-hydroxy-3-methoxybenzaldehyde
SMILES
COC1=C(C=CC(=C1)C=O)O
InChI
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChIKey
MWOOGOJBHIARFG-UHFFFAOYSA-N
Synonyms
vanillin; 4-Hydroxy-3-methoxybenzaldehyde; 121-33-5; Vanillaldehyde; Vanillic aldehyde; p-Vanillin; Lioxin; Vanilla; Vanilline; Benzaldehyde, 4-hydroxy-3-methoxy-; 3-Methoxy-4-hydroxybenzaldehyde; 4-Hydroxy-m-anisaldehyde; Zimco; p-Hydroxy-m-methoxybenzaldehyde; 2-Methoxy-4-formylphenol; 4-Hydroxy-3-methoxy-benzaldehyde; Methylprotocatechuic aldehyde; Vanilin; 4-Formyl-2-methoxyphenol; Vanillin (natural); 4-Hydroxy-5-methoxybenzaldehyde; m-Anisaldehyde, 4-hydroxy-; Protocatechualdehyde, methyl-; Rhovanil; FEMA No. 3107; Vanillin (NF); Protocatechualdehyde 3-methyl ether; vaniline; NSC 15351; Vanillin [NF]; m-Methoxy-p-hydroxybenzaldehyde; Vanillin Melting Point Standard; MFCD00006942; NSC-15351; NSC-48383; NSC-403658; CHEMBL13883; CHEBI:18346; NPLC-0145; 4-hydroxy-3-methoxy-benzyldehyde; CHI530446X; 4-HYDROXY,3-METHOXY-BENZALDEHYDE; NCGC00091645-03; 4-hydroxy-3-methoxybenzaldehyde (vanillin); DSSTox_CID_1969; WLN: VHR DQ CO1; H-0264; DSSTox_RID_76433; DSSTox_GSID_21969; Vanillin [USAN]; Oleoresin vanilla; Vanilla oleoresin; MFCD08702848; CAS-121-33-5; CCRIS 2687; HSDB 1027; EINECS 204-465-2; BRN 0472792; UNII-CHI530446X; AI3-00093; Nat.Vanillin; 3-methoxy-4-hydroxy-benzaldehyde; Vanillin, natural; oleo-Resins vanilla; V55; Vanillin sodium salt; VANILLIN [FHFI]; VANILLIN [HSDB]; VANILLIN [INCI]; oleo-Resins vanilla-bean; VANILLIN [FCC]; 4-Hydroxy-3-methoxybenzaldehyde(Vanilline); VANILLIN [II]; VANILLIN [MI]; VANILLIN [VANDF]; Vanillin-[methoxy-13C]; methyl-Protocatechualdehyde; VANILLIN [MART.]; bmse000343; bmse000597; bmse010006; Methylprotcatechuic aldehyde; VANILLIN [USP-RS]; VANILLIN [WHO-DD]; EC 204-465-2; SCHEMBL1213; 4-08-00-01763 (Beilstein Handbook Reference); MLS002303069; BIDD:ER0330; Vanillin, puriss., 99.5%; GTPL6412; SGCUT00016; 4-hydroxy 3-methoxybenzaldehyde; VANILLIN [EP MONOGRAPH]; DTXSID0021969; FEMA 3107; Vanilla oleoresin (vanilla SPP); 3-methoxy-4-hydroxy benzaldehyde; 4-hydroxy-3-methoxy benzaldehyde; VANILLIN, NATURAL [FHFI]; 3-methoxy-4-hydroxy benzoaldehyde; Vanillin, ReagentPlus(R), 99%; 4-hydroxy-3-(methoxy)benzaldehyde; HMS3651D20; HMS3885K07; Vanillin, >=97%, FCC, FG; 4-hydoxy-3-(methyloxy)benzaldehyde; BCP29943; HY-N0098; NSC15351; NSC48383; STR01001; to_000089; ZINC2567933; Tox21_113534; Tox21_201925; Tox21_300352; 4-hydoxy-3-(methyloxy)benz aldehyde; BBL011956; BDBM50177405; METHYL PROTOCATECHUIC ALDEHYDE; NSC403658; s3071; STK199262; AKOS000118929; Tox21_113534_1; CCG-266230; CS-W020052; Vanillin, tested according to Ph.Eur.; NCGC00091645-01; NCGC00091645-02; NCGC00091645-04; NCGC00091645-05; NCGC00091645-07; NCGC00254468-01; NCGC00259474-01; Vanillin, natural, >=97%, FCC, FG; AC-10370; BP-10602; NCI60_001085; SMR000156285; SY224451; Vanillin 1000 microg/mL in Acetonitrile; Vanillin, JIS special grade, >=98.0%; Vanillin, Vetec(TM) reagent grade, 98%; 3-Methoxy-4-hydroxybenzaldehyde (vanillin); DB-003805; AM20060497; FT-0618639; FT-0669738; FT-0675778; H0264; SW219190-1; V0080; EN300-18281; vanillin (3-methoxy-4-hydroxy- benzaldehyde); A19444; C00755; D00091; Q33495; Vanillin (83 degrees C) Melting Point Standard; 4-hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin; 4-hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0); AC-907/21098004; Q-100102; Vanillin, TraceCERT(R), certified reference material; Z57772449; F2190-0587; Vanillin, European Pharmacopoeia (EP) Reference Standard; 1-(AMINOMETHYL)-CYCLOPROPANECARBOXYLICACIDETHYLESTER; Mettler-Toledo Calibration substance ME 51143093, Vanillin; Vanillin, United States Pharmacopeia (USP) Reference Standard; NSC 15351;NSC-15351; NSC15351 pound>>4-Hydroxy-3-methoxybenzaldehyde; Vanillin, Pharmaceutical Secondary Standard; Certified Reference Material; Vanillin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard; Mettler-Toledo Calibration substance ME 51143093, Vanillin, traceable to primary standards (LGC); Vanillin melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 121-33-5
PubChem CID 1183
ChEMBL ID CHEMBL13883
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 152.15 ALogp: 1.2
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.656

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.484 MDCK Permeability: 0.00001370
Pgp-inhibitor: 0 Pgp-substrate: 0.082
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.216

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.745 Plasma Protein Binding (PPB): 79.00%
Volume Distribution (VD): 0.805 Fu: 18.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.84 CYP1A2-substrate: 0.731
CYP2C19-inhibitor: 0.081 CYP2C19-substrate: 0.217
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.775
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.553
CYP3A4-inhibitor: 0.045 CYP3A4-substrate: 0.231

ADMET: Excretion

Clearance (CL): 9.655 Half-life (T1/2): 0.885

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.019
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.067
Rat Oral Acute Toxicity: 0.031 Maximum Recommended Daily Dose: 0.097
Skin Sensitization: 0.26 Carcinogencity: 0.119
Eye Corrosion: 0.976 Eye Irritation: 0.993
Respiratory Toxicity: 0.964
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.