Natural Product: ENC000284

NPs Basic Information

Download MOL File
Name
Stearyl Alcohol
Molecular Formula C18H38O
IUPAC Name*
octadecan-1-ol
SMILES
CCCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
InChIKey
GLDOVTGHNKAZLK-UHFFFAOYSA-N
Synonyms
Stearyl alcohol; Octadecan-1-ol; 1-OCTADECANOL; Octadecanol; 112-92-5; 1-Hydroxyoctadecane; Octadecyl alcohol; n-Octadecanol; n-1-Octadecanol; Stearol; n-Octadecyl alcohol; Stearic alcohol; Atalco S; Alfol 18; Alcohol stearylicus; Steraffine; Polaax; Stenol; Crodacol-S; Aldol 62; Siponol S; Siponol SC; Lanol S; Sipol S; Adol 68; Decyl octyl alcohol; Cachalot S-43; Lorol 28; 1-0ctadecanol; Dytol E-46; Usp xiii stearyl alcohol; Stearylalkohol; Rita SA; CO-1895; Lanette 18; Hainol 18SS; Custom stearyl; Ultrapure s; Oristar sa; Octadecanol NF; Lipocol s-deo; Lipocol S; Stearyl alcohol s; Crodacol s95; Stearyl alcohol pc; Aec stearyl alcohol; Alfol 18 alcohol; Crodacol s-95; CO-1897; Nacol 18do alcohol; Nikkol stearyl alcohol; Sabonal c 18 95; Nacol 18-94 alcohol; Nacol 18-98 alcohol; Nacol 18-99 alcohol; NSC-5379; MFCD00002823; 2KR89I4H1Y; CHEBI:32154; NSC5379; 68911-61-5; NCGC00159369-02; NCGC00159369-04; Octadecylalkohol; DSSTox_CID_6935; DSSTox_RID_78262; Octadecanol, 1-; DSSTox_GSID_26935; C18 alcohol; Alcohol(C18); Rofamol; Crodacol S; 1-stearyl alcohol; CAS-112-92-5; Kalcohl 80; CCRIS 3960; Conol 30F; Kalcohl 8098; HSDB 1082; Adol 62; Conol 1675; NSC 5379; EINECS 204-017-6; Stearyl alcohol [JAN:NF]; BRN 1362907; stearylalcohol; UNII-2KR89I4H1Y; Octanodecanol; Stearal; AI3-01330; n-octadecylalcohol; Varonic BG; Crodacol S70; Crodacol S95NF; Stearyl alcohol NF; CO 1895F; EINECS 272-778-1; stearyl alcohol pure; Aec cetearyl alcohol; Cachalot S-56; Philcohol 1800; Stearyl alcohol USP; Lanette 18 DEO; Crodacol 1618; Lorol C18; OCTADECENOL-; Alfol 1618 alcohol; Alcohol cetylstearylicus; Alfol 1618e alcohol; Alfol 1618cg alcohol; 1-Octadecanol, 95%; SSD AF (Salt/Mix); EC 204-017-6; Ceteareth-20 (Salt/Mix); SCHEMBL23810; OCTADECANOL [WHO-DD]; STEARYL ALCOHOL [II]; STEARYL ALCOHOL [MI]; 4-01-00-01888 (Beilstein Handbook Reference); CHEMBL24640; Stearyl alcohol (JP17/NF); STEARYL ALCOHOL [JAN]; STEARYL ALCOHOL 98/F; STEARYL ALCOHOL 98/P; STEARYL ALCOHOL [HSDB]; STEARYL ALCOHOL [INCI]; WLN: Q18; STEARYL ALCOHOL [VANDF]; DTXSID8026935; SCHEMBL10409854; STEARYL ALCOHOL [MART.]; STEARYL ALCOHOL [USP-RS]; STEARYL ALCOHOL [WHO-DD]; CS-D1671; HY-Y1809; ZINC8214679; Tox21_111610; LMFA05000085; STL453659; 1-Octadecanol, technical grade, 80%; AKOS009031494; CACHALOT S-56 STEARYL ALCOHOL; STEARYL ALCOHOL [EP MONOGRAPH]; Tox21_111610_1; 1-Octadecanol, ReagentPlus(R), 99%; NCGC00159369-03; SY011369; 1-Octadecanol, puriss., >=99.0% (GC); FT-0761208; O0006; 1-Octadecanol, Selectophore(TM), >=99.5%; EN300-19954; 1-Octadecanol, Vetec(TM) reagent grade, 94%; D01924; A802702; L000755; Q632384; SR-01000944718; J-002873; SR-01000944718-1; Z104476204; Stearyl alcohol, European Pharmacopoeia (EP) Reference Standard; 2DEF44B7-B367-4188-89E4-531379568C74; Stearyl alcohol, United States Pharmacopeia (USP) Reference Standard; Stearyl Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 112-92-5
PubChem CID 8221
ChEMBL ID CHEMBL24640
*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: 270.5 ALogp: 8.4
HBD: 1 HBA: 1
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.329

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.828 MDCK Permeability: 0.00001280
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.124
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.059 Plasma Protein Binding (PPB): 97.54%
Volume Distribution (VD): 3.031 Fu: 1.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.234 CYP1A2-substrate: 0.183
CYP2C19-inhibitor: 0.304 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.098 CYP2C9-substrate: 0.947
CYP2D6-inhibitor: 0.039 CYP2D6-substrate: 0.04
CYP3A4-inhibitor: 0.169 CYP3A4-substrate: 0.034

ADMET: Excretion

Clearance (CL): 5.427 Half-life (T1/2): 0.103

ADMET: Toxicity

hERG Blockers: 0.27 Human Hepatotoxicity (H-HT): 0.01
Drug-inuced Liver Injury (DILI): 0.07 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.017 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.959 Carcinogencity: 0.037
Eye Corrosion: 0.994 Eye Irritation: 0.926
Respiratory Toxicity: 0.496
*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
ENC000745 0.948 D00AOJ 0.821
ENC000486 0.945 D07ILQ 0.667
ENC000431 0.902 D00FGR 0.548
ENC000082 0.891 D0Z5SM 0.535
ENC000761 0.859 D0O1PH 0.494
ENC000426 0.836 D05ATI 0.457
ENC000429 0.833 D00STJ 0.444
ENC000521 0.833 D0P1RL 0.355
ENC000527 0.833 D0T9TJ 0.354
ENC000428 0.833 D0MM8N 0.330
*Note: the compound similarity was calculated by RDKIT.