Natural Product: ENC000082

NPs Basic Information

Download MOL File
Name
1-Hexadecanol
Molecular Formula C16H34O
IUPAC Name*
hexadecan-1-ol
SMILES
CCCCCCCCCCCCCCCCO
InChI
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
InChIKey
BXWNKGSJHAJOGX-UHFFFAOYSA-N
Synonyms
1-Hexadecanol; cetyl alcohol; Hexadecan-1-ol; 36653-82-4; HEXADECANOL; Cetanol; Palmityl alcohol; Hexadecyl alcohol; N-Hexadecanol; n-1-Hexadecanol; n-Cetyl alcohol; Cetaffine; Cetylol; Cetal; Ethal; Ethol; Cetylic alcohol; n-Hexadecyl alcohol; Loxanwachs SK; Crodacol C; Loxanol K extra; 1-Hexadecyl alcohol; Elfacos C; Loxanol K; Crodacol-CAS; Crodacol-CAT; Atalco C; Cetalol CA; Siponol CC; Lanol C; 1-Cetanol; Hyfatol 16; Cachalot C-50; Cachalot C-51; Cachalot C-52; Alcohol C-16; Aldol 54; Dytol F-11; Adol; palmitic alcohol; Cyclal cetyl alcohol; Alfol 16; Lorol 24; Adol 52; Adol 54; Adol 52 NF; Hyfatol; Epal 16NF; 1-Hexadecyl alc; 16-Hexadecanol; C16 alcohol; Adol 520; n-Hexadecan-1-ol; Cetylalkohol; Isocetyl alcohol; 1-Hexanedecanol; FEMA No. 2554; Isohexadecyl alcohol; cetylalcohol; SSD RP; Normal primary hexadecyl alcohol; CO-1670; CO-1695; Cetyl alchol; Lipocol C; Fancol CA; Cetyl alcohol NF; Crodacol C70; Rita CA; 1-Hydroxyhexadecane; Cetanol (TN); Lanette 16; Philcohol 1600; Cetyl alcohol (NF); Cetyl alcohol [NF]; Lorol C16; LorolL 24; Cachalot C-50 NF; Adol 52NF; NSC-4194; 936JST6JCN; 67762-30-5; CHEBI:16125; NSC4194; 124-29-8; NCGC00159368-02; NCGC00159368-05; DSSTox_CID_7991; DSSTox_RID_78633; DSSTox_GSID_27991; Hexadecanol (VAN); Caswell No. 165D; FEMA Number 2554; Hexadecyl alcohol, normal; CAS-36653-82-4; HSDB 2643; NSC 4194; EINECS 253-149-0; UNII-936JST6JCN; EPA Pesticide Chemical Code 001508; Cetyl alcohol (hexadecanol); BRN 1748475; hexadecylalcohol; AI3-00755; Hexadecanol NF; Alcohol cetylicus; Ceraphyl ICA; Crodacol C95NF; Eutanol G16; Crodacol C95 NF; Laurex 16; MFCD00004760; Alfol 16RD; SSD (Salt/Mix); Cetanol (JP17); Epal 16; Hyfatol 16-95; Kalcol 6098; Loxiol VPG 1743; 1-Hexadecanol, 95%; SSD RP (Salt/Mix); CETANOL [JAN]; bmse000487; CHEMBL706; Michel XO-150-16; EC 253-149-0; 1-Hexadecanol, >=99%; CETYL ALCOHOL [II]; CETYL ALCOHOL [MI]; SCHEMBL3381; CETYL ALCOHOL [HSDB]; CETYL ALCOHOL [INCI]; 4-01-00-01876 (Beilstein Handbook Reference); 1-HEXADECANOL [FHFI]; CETYL ALCOHOL [VANDF]; CETYL ALCOHOL [MART.]; CETYL ALCOHOL [USP-RS]; CETYL ALCOHOL [WHO-DD]; CETYL ALCOHOL [WHO-IP]; DTXSID4027991; AMY6070; Cetyl alcohol, analytical standard; Cetyl alcohol, puriss., 95.0%; HMS3652H05; CS-D1348; HY-B1465; ZINC8214519; EINECS 252-964-9; Tox21_111609; Tox21_300325; CETYL ALCOHOL [EP MONOGRAPH]; LMFA05000061; s4173; STL283943; UNII-1800H64066; AKOS005287456; Tox21_111609_1; 1-Hexadecanol, ReagentPlus(R), 99%; CCG-266894; DB09494; ALCOHOL CETYLICUS [WHO-IP LATIN]; NCGC00159368-03; NCGC00159368-04; NCGC00159368-06; NCGC00254286-01; BS-16666; Cetyl alcohol, puriss., >=99.0% (GC); FT-0701357; FT-0707360; H0071; SW219201-1; Cetyl alcohol, SAJ special grade, >=98.0%; Cetyl alcohol, Selectophore(TM), >=99.0%; EN300-19351; 1-Hexadecanol, Vetec(TM) reagent grade, 94%; C00823; D00099; AB01566915_01; Q161632; SR-01000944409; SR-01000944409-1; 1800H64066; 810F139F-C57E-4DF1-916A-A320AD0DAF4D; F0001-1047; Z104473594; Cetyl alcohol, European Pharmacopoeia (EP) Reference Standard; Cetyl alcohol, United States Pharmacopeia (USP) Reference Standard; Cetyl Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 36653-82-4
PubChem CID 2682
ChEMBL ID CHEMBL706
*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: Long-chain 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: 242.44 ALogp: 7.3
HBD: 1 HBA: 1
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.389

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.728 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.156
30% Bioavailability (F30%): 0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.129 Plasma Protein Binding (PPB): 97.41%
Volume Distribution (VD): 2.697 Fu: 1.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.416 CYP1A2-substrate: 0.195
CYP2C19-inhibitor: 0.365 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.132 CYP2C9-substrate: 0.939
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.049
CYP3A4-inhibitor: 0.166 CYP3A4-substrate: 0.043

ADMET: Excretion

Clearance (CL): 5.716 Half-life (T1/2): 0.147

ADMET: Toxicity

hERG Blockers: 0.227 Human Hepatotoxicity (H-HT): 0.012
Drug-inuced Liver Injury (DILI): 0.054 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.953 Carcinogencity: 0.043
Eye Corrosion: 0.993 Eye Irritation: 0.934
Respiratory Toxicity: 0.51
*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
ENC000486 0.942 D00AOJ 0.731
ENC000426 0.939 D07ILQ 0.703
ENC000284 0.891 D0Z5SM 0.585
ENC000745 0.845 D00FGR 0.550
ENC000427 0.815 D0O1PH 0.513
ENC000380 0.815 D05ATI 0.500
ENC000431 0.803 D00STJ 0.393
ENC000356 0.776 D0P1RL 0.379
ENC000283 0.772 D0MM8N 0.353
ENC000400 0.772 D0T9TJ 0.349
*Note: the compound similarity was calculated by RDKIT.