Natural Product: ENC000276

NPs Basic Information

Download MOL File
Name
1-Dodecanol
Molecular Formula C12H26O
IUPAC Name*
dodecan-1-ol
SMILES
CCCCCCCCCCCCO
InChI
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
InChIKey
LQZZUXJYWNFBMV-UHFFFAOYSA-N
Synonyms
1-DODECANOL; Dodecan-1-ol; Dodecyl alcohol; Dodecanol; Lauryl alcohol; 112-53-8; n-Dodecyl alcohol; Undecyl carbinol; Dodecylalcohol; Lauric alcohol; Laurinic alcohol; 1-Dodecyl alcohol; Pisol; n-Dodecan-1-ol; Duodecyl alcohol; 1-Hydroxydodecane; Siponol L5; Karukoru 20; Lauroyl alcohol; Siponol 25; Lorol 5; Lorol 7; n-Dodecanol; Lauryl 24; Alcohol C-12; Alfol 12; Lorol 11; Sipol L12; Dytol J-68; Siponol L2; Cachalot L-50; Cachalot L-90; Dodecyl alcoho; n-Lauryl alcohol; C12 alcohol; Hainol 12SS; Hydroxydodecane; Conol 20P; Conol 20PP; Lorol; EPAL 12; Adol 10; Adol 12; Dodecanol-1; n-Lauryl alcohol, primary; Nacol 12-96; Alcohol C12; FEMA No. 2617; NAA 42; CO-1214; Lipocol L; CO-1214N; CO-1214S; MFCD00004753; S 1298; MA-1214; Lorol C12; Co-1214S1-dodecanol; 27342-88-7; 68551-07-5; CHEBI:28878; 178A96NLP2; NSC-3724; DSSTox_CID_6918; DSSTox_RID_78253; DSSTox_GSID_26918; Adol 11; Lorol C 12; FEMA Number 2617; Dytol J-68 (VAN); Lorol C 12/98; 1DO; CAS-112-53-8; CCRIS 662; Dodecanol, 1-; HSDB 1075; NSC 3724; EINECS 203-982-0; BRN 1738860; laurylalcohol; Lorol special; UNII-178A96NLP2; AI3-00309; EINECS 271-359-0; Philcohol 1200; LAUREX NC; LAUREX L1; 1-DODECANOL [MI]; 1-Dodecanol, 98.0%; EC 203-982-0; SCHEMBL6844; 1-DODECANOL [HSDB]; LAURYL ALCOHOL [FCC]; 4-01-00-01844 (Beilstein Handbook Reference); CHEMBL24722; LAURYL ALCOHOL [FHFI]; LAURYL ALCOHOL [INCI]; C12H25OH; WLN: Q12; Lauryl alcohol, >=98%, FG; NACOL 12-99 ALCOHOL; DTXSID5026918; LAURYL ALCOHOL [USP-RS]; 1-dodecanol (ACD/Name 4.0); 1-Dodecanol, analytical standard; ALFOL 1216 CO ALCOHOL; NSC3724; 1-Dodecanol, reagent grade, 98%; BCP29203; CS-D1360; HY-Y0289; ZINC1529403; Tox21_202124; Tox21_300120; LMFA05000001; STL301829; CACHALOT L-90 LAURYL ALCOHOL; Co 12Co-1214Co-1214N; AKOS009031450; DB06894; 1-Dodecanol, ACS reagent, >=98.0%; NCGC00164341-01; NCGC00164341-02; NCGC00164341-03; NCGC00253987-01; NCGC00259673-01; CS-16955; 1-Dodecanol 100 microg/mL in Acetonitrile; DB-003637; 1-Dodecanol, SAJ special grade, >=97.0%; 1-Dodecanol, Selectophore(TM), >=98.0%; 1-dodecanol; dodecyl alcohol; lauryl alcohol; D0978; FT-0607710; FT-0693265; 1-Dodecanol, Vetec(TM) reagent grade, 98%; EN300-20043; C02277; Q161617; Q-200121; Dodecan-1-ol;Dodecyl alcohol;Lauryl alcohol;Dodecanol; Z104476554; Lauryl alcohol, United States Pharmacopeia (USP) Reference Standard
CAS 112-53-8
PubChem CID 8193
ChEMBL ID CHEMBL24722
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

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: 186.33 ALogp: 5.1
HBD: 1 HBA: 1
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.496

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.483 MDCK Permeability: 0.00002070
Pgp-inhibitor: 0.005 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.25
30% Bioavailability (F30%): 0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.769 Plasma Protein Binding (PPB): 95.25%
Volume Distribution (VD): 1.863 Fu: 3.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.87 CYP1A2-substrate: 0.244
CYP2C19-inhibitor: 0.43 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.275 CYP2C9-substrate: 0.888
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.07
CYP3A4-inhibitor: 0.082 CYP3A4-substrate: 0.066

ADMET: Excretion

Clearance (CL): 7.369 Half-life (T1/2): 0.325

ADMET: Toxicity

hERG Blockers: 0.125 Human Hepatotoxicity (H-HT): 0.015
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.036 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.934 Carcinogencity: 0.061
Eye Corrosion: 0.991 Eye Irritation: 0.965
Respiratory Toxicity: 0.396
*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
ENC000274 0.919 D05ATI 0.615
ENC000426 0.804 D07ILQ 0.565
ENC000327 0.762 D00AOJ 0.552
ENC000421 0.762 D0Z5SM 0.542
ENC000317 0.757 D0O1PH 0.493
ENC000082 0.755 D05QNO 0.417
ENC000486 0.712 D0MM8N 0.411
ENC000422 0.711 D00FGR 0.400
ENC001240 0.711 D0Y8DP 0.393
ENC000475 0.711 D0XN8C 0.391
*Note: the compound similarity was calculated by RDKIT.