Natural Product: ENC000102

NPs Basic Information

Download MOL File
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

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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000270 0.923 D0Z5BC 0.596
ENC000378 0.867 D0O1PH 0.591
ENC000088 0.846 D0XN8C 0.556
ENC000466 0.813 D07ILQ 0.547
ENC000399 0.773 D05ATI 0.536
ENC000472 0.773 D0E4WR 0.510
ENC001228 0.773 D0O1TC 0.478
ENC000263 0.769 D0Z5SM 0.476
ENC000050 0.765 D0I4DQ 0.440
ENC000260 0.723 D0UE9X 0.433
*Note: the compound similarity was calculated by RDKIT.