Natural Product: ENC000088

NPs Basic Information

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Name
Decanoic acid
Molecular Formula C10H20O2
IUPAC Name*
decanoic acid
SMILES
CCCCCCCCCC(=O)O
InChI
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKey
GHVNFZFCNZKVNT-UHFFFAOYSA-N
Synonyms
Decanoic acid; CAPRIC ACID; 334-48-5; n-Decanoic acid; n-Capric acid; Decoic acid; Decylic acid; Caprinic acid; n-Decylic acid; 1-Nonanecarboxylic acid; Caprynic acid; n-Decoic acid; Hexacid 1095; NSC 5025; FEMA No. 2364; C10:0; Lead caprate; Emery 659; MFCD00004441; 4G9EDB6V73; CHEBI:30813; caprynate; decoate; decylate; NSC-5025; n-caprate; n-decoate; n-decylate; NCGC00091320-02; 1-nonanecarboxylate; Decanoic acid anion; DSSTox_CID_1554; DSSTox_RID_76208; DSSTox_GSID_21554; DKA; Econosan Acid Sanitizer; Decanoic acid (natural); Versatic 10; CAS-334-48-5; CCRIS 4610; HSDB 2751; EINECS 206-376-4; EPA Pesticide Chemical Code 128955; BRN 1754556; UNII-4G9EDB6V73; Dekansaeure; Kaprinsaeure; AI3-04453; 1-decanoic acid; nonanecarboxylic acid; Nat. Decanoic Acid; Prifrac 296; Prifac 296; Decanoic acid, 96%; Prifac 2906; Decanoic acid-[13C]; Nonane-1-carboxylic acid; Lunac 10-95; Lunac 10-98; bmse000370; CAPRIC ACID [INCI]; SCHEMBL2682; WLN: QV9; DECANOIC ACID [FCC]; N-CAPRIC ACID [MI]; DECANOIC ACID [FHFI]; DECANOIC ACID [HSDB]; 4-02-00-01041 (Beilstein Handbook Reference); Decanoic acid, >=98.0%; MLS002415724; CH3-[CH2]8-COOH; PRIFAC-2906; (1(1)(3)C)Decanoic acid; CHEMBL107498; GTPL5532; PALMAC-99-10; DTXSID9021554; N-CAPRIC ACID [WHO-DD]; Decanoic acid, lead (2+) salt; NSC5025; Decanoic acid, analytical standard; HMS2267B15; ZINC1529229; Decanoic acid, >=98.0% (GC); Tox21_113533; Tox21_202209; Tox21_300366; LMFA01010010; s6906; STL445666; Decanoic acid, >=98%, FCC, FG; AKOS000119623; CS-W016025; DB03600; HY-W015309; NCGC00091320-01; NCGC00091320-03; NCGC00091320-04; NCGC00091320-05; NCGC00254437-01; NCGC00259758-01; AS-14704; BP-27911; FA(10:0); SMR001252255; SY061635; D0017; Decanoic acid, natural, >=98%, FCC, FG; FT-0665532; FT-0665533; EN300-19724; C01571; D70225; A875289; Q422613; W-202368; CAPRIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]; Z104474944; B1334-066368; 98230577-0D20-4F70-B532-00AC60132CFE; 1-(S)- cis 9-Aminooctahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, t-butyl ester
CAS 334-48-5
PubChem CID 2969
ChEMBL ID CHEMBL107498
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Medium-chain fatty acids

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: 172.26 ALogp: 4.1
HBD: 1 HBA: 2
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.562

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.849 MDCK Permeability: 0.00003220
Pgp-inhibitor: 0.043 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.87
30% Bioavailability (F30%): 0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.773 Plasma Protein Binding (PPB): 94.37%
Volume Distribution (VD): 0.265 Fu: 4.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.084 CYP1A2-substrate: 0.397
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.627
CYP2C9-inhibitor: 0.118 CYP2C9-substrate: 0.975
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.117
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.036

ADMET: Excretion

Clearance (CL): 2.688 Half-life (T1/2): 0.795

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.039
Drug-inuced Liver Injury (DILI): 0.044 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.071 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.453 Carcinogencity: 0.122
Eye Corrosion: 0.981 Eye Irritation: 0.988
Respiratory Toxicity: 0.527
*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.