Natural Product: ENC000102

NPs Basic Information

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Name
Lauric Acid
Molecular Formula C12H24O2
IUPAC Name*
dodecanoic acid
SMILES
CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
InChIKey
POULHZVOKOAJMA-UHFFFAOYSA-N
Synonyms
lauric acid; DODECANOIC ACID; 143-07-7; n-Dodecanoic acid; Dodecylic acid; Laurostearic acid; Vulvic acid; Dodecoic acid; Duodecylic acid; 1-Undecanecarboxylic acid; Aliphat No. 4; Ninol AA62 Extra; Wecoline 1295; Hydrofol acid 1255; Hydrofol acid 1295; Duodecyclic acid; Hystrene 9512; Dodecylcarboxylate; Univol U-314; Lauric acid, pure; Lauric acid (natural); ABL; Undecane-1-carboxylic acid; NSC-5026; FEMA No. 2614; Laurinsaeure; C12:0; C-1297; n-Dodecanoate; Philacid 1200; Dodecanoic Acid Anion; CHEBI:30805; Prifrac 2920; Lunac L 70; Emery 651; MFCD00002736; DAO; CH3-[CH2]10-COOH; NSC5026; 1160N9NU9U; dodecylate; laurostearate; vulvate; DODECANOIC ACID (LAURIC ACID); DSSTox_CID_1590; 1-undecanecarboxylate; DSSTox_RID_76223; DSSTox_GSID_21590; CAS-143-07-7; SMR001253907; CCRIS 669; HSDB 6814; EINECS 205-582-1; BRN 1099477; dodecanic acid; lauric-acid; UNII-1160N9NU9U; Acide Laurique; AI3-00112; n-Dodecanoicacid; 3uil; Lauric acid (NF); Lauric Acid 652; DODECANOICACID; Kortacid 1299; Lauric Acid, Reagent; Nissan NAA 122; Emery 650; Lunac L 98; Prifac 2920; Univol U 314; Dodecanoic acid, 98%; Dodecanoic acid, 99%; Dodecanoic (Lauric) acid; LAURIC ACID [MI]; bmse000509; LAURIC ACID [FCC]; EC 205-582-1; LAURIC ACID [FHFI]; LAURIC ACID [INCI]; SCHEMBL5895; NCIOpen2_009480; 4-02-00-01082 (Beilstein Handbook Reference); MLS002177807; MLS002415737; WLN: QV11; Dodecanoic acid (lauric acid); LAURIC ACID [USP-RS]; LAURIC ACID [WHO-DD]; Dodecanoic acid, >=99.5%; Edenor C 1298-100; DODECANOIC ACID [HSDB]; CHEMBL108766; GTPL5534; Lauric acid-1,2-[13C2]; DTXSID5021590; Lauric acid-1,12-[13C2]; HMS2268C14; HMS3649N06; HY-Y0366; STR08039; ZINC1529498; Dodecanoic acid, analytical standard; Lauric acid, >=98%, FCC, FG; Tox21_202149; Tox21_303010; BDBM50180948; LMFA01010012; s4726; STL281860; AKOS000277433; Lauric acid-1,2,3,4-[13C4]; CCG-266587; DB03017; FA 12:0; NCGC00090919-01; NCGC00090919-02; NCGC00090919-03; NCGC00256486-01; NCGC00259698-01; AC-16451; BP-27913; Dodecanoic acid, >=99% (GC/titration); LAU; Dodecanoic acid, purum, >=96.0% (GC); Lauric acid, natural, >=98%, FCC, FG; CS-0015078; FT-0625572; FT-0695772; L0011; EN300-19951; A16350; C02679; D10714; A808010; Q422627; SR-01000838338; J-007739; SR-01000838338-3; F0001-0507; LAURIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]; Z104476194; 76C2A2EB-E8BA-40A6-8032-40A98625ED7B; Lauric acid, European Pharmacopoeia (EP) Reference Standard; Lauric acid, United States Pharmacopeia (USP) Reference Standard; Lauric Acid, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 143-07-7
PubChem CID 3893
ChEMBL ID CHEMBL108766
*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: 200.32 ALogp: 4.2
HBD: 1 HBA: 2
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.522

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.898 MDCK Permeability: 0.00003050
Pgp-inhibitor: 0.064 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.839
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.477 Plasma Protein Binding (PPB): 96.81%
Volume Distribution (VD): 0.315 Fu: 1.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.149 CYP1A2-substrate: 0.253
CYP2C19-inhibitor: 0.044 CYP2C19-substrate: 0.399
CYP2C9-inhibitor: 0.231 CYP2C9-substrate: 0.982
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.09
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.03

ADMET: Excretion

Clearance (CL): 2.259 Half-life (T1/2): 0.772

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.05 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.643 Carcinogencity: 0.099
Eye Corrosion: 0.98 Eye Irritation: 0.986
Respiratory Toxicity: 0.748
*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.