Natural Product: ENC000400

NPs Basic Information

Download MOL File
Name
Octadecane
Molecular Formula C18H38
IUPAC Name*
octadecane
SMILES
CCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChIKey
RZJRJXONCZWCBN-UHFFFAOYSA-N
Synonyms
OCTADECANE; n-Octadecane; 593-45-3; Octadecan; TS Paraffin TS 8; N102P6HAIU; 1-(4-Chlorophenyl)-1,3-dihydro-2H-indol-2-one; NSC-4201; Octadecane, 99%; MFCD00009007; 128271-18-1; Octadecane, analytical standard; Octadecane, n-; UNII-N102P6HAIU; Oktadekan; CCRIS 681; NSC 4201; EINECS 209-790-3; AI3-06523; OCTADECANE [INCI]; EC 209-790-3; DTXSID9047172; CHEBI:32926; HSDB 8348; NSC4201; CH3-[CH2]16-CH3; CACTUS NORMAL PARAFFIN TS 8; HY-N6600; LMFA11000581; ZINC59592152; AKOS015903064; Octadecane, purum, >=97.0% (GC); AS-56224; CS-0034329; FT-0699867; O0003; Q150900; 379E5588-B955-4C35-88E0-21E7DF38DE0E
CAS 593-45-3
PubChem CID 11635
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Saturated hydrocarbons
        • Subclass: Alkanes
          • Direct Parent: Alkanes

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: 254.5 ALogp: 9.3
HBD: 0 HBA: 0
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 18 QED Weighted: 0.269

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.864 MDCK Permeability: 0.00000729
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.264
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.065 Plasma Protein Binding (PPB): 98.35%
Volume Distribution (VD): 4.074 Fu: 1.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.168 CYP1A2-substrate: 0.179
CYP2C19-inhibitor: 0.318 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.081 CYP2C9-substrate: 0.953
CYP2D6-inhibitor: 0.278 CYP2D6-substrate: 0.048
CYP3A4-inhibitor: 0.186 CYP3A4-substrate: 0.038

ADMET: Excretion

Clearance (CL): 4.465 Half-life (T1/2): 0.048

ADMET: Toxicity

hERG Blockers: 0.263 Human Hepatotoxicity (H-HT): 0.007
Drug-inuced Liver Injury (DILI): 0.286 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.957 Carcinogencity: 0.031
Eye Corrosion: 0.995 Eye Irritation: 0.934
Respiratory Toxicity: 0.466
*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
ENC000428 0.945 D00AOJ 0.653
ENC000427 0.942 D07ILQ 0.623
ENC000285 0.897 D00FGR 0.568
ENC000379 0.885 D0Z5SM 0.559
ENC000430 0.852 D05ATI 0.478
ENC000423 0.827 D0O1PH 0.457
ENC000486 0.825 D0T9TJ 0.415
ENC000432 0.813 D00STJ 0.395
ENC000521 0.783 D00MLW 0.388
ENC000589 0.783 D0P1RL 0.352
*Note: the compound similarity was calculated by RDKIT.