Natural Product: ENC000381

NPs Basic Information

Download MOL File
Name
Dotriacontane
Molecular Formula C32H66
IUPAC Name*
dotriacontane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKey
QHMGJGNTMQDRQA-UHFFFAOYSA-N
Synonyms
DOTRIACONTANE; n-Dotriacontane; 544-85-4; Bicetyl; 7KSV90RN23; NSC-6361; DICETYL; NSC 6361; EINECS 208-881-5; BRN 1783260; UNII-7KSV90RN23; Lacceran; AI3-52367; Dotriacontane, n-; MFCD00009411; Dotriacontane, 97%; 4-01-00-00595 (Beilstein Handbook Reference); WLN: 32H; DTXSID5052202; CHEBI:36020; HSDB 8362; NSC6361; Dotriacontane, analytical standard; CH3-[CH2]30-CH3; ZINC6920423; LMFA11000570; AKOS015903563; AS-10468; n-Dotriacontane 100 microg/mL in Hexane; DB-052589; n-Dotriacontane 100 microg/mL in n-Hexane; D0998; FT-0625591; D89756; Q151123; B8926297-132A-4B5D-B9C2-294F3F006246
CAS 544-85-4
PubChem CID 11008
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: 450.9 ALogp: 16.9
HBD: 0 HBA: 0
Rotatable Bonds: 29 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 32 QED Weighted: 0.079

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.525 MDCK Permeability: 0.00000176
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.041
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 102.99%
Volume Distribution (VD): 5.806 Fu: 0.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.111
CYP2C19-inhibitor: 0.087 CYP2C19-substrate: 0.049
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.981
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.009
CYP3A4-inhibitor: 0.108 CYP3A4-substrate: 0.008

ADMET: Excretion

Clearance (CL): 4.186 Half-life (T1/2): 0.004

ADMET: Toxicity

hERG Blockers: 0.526 Human Hepatotoxicity (H-HT): 0.003
Drug-inuced Liver Injury (DILI): 0.505 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.055
Skin Sensitization: 0.984 Carcinogencity: 0.011
Eye Corrosion: 0.997 Eye Irritation: 0.922
Respiratory Toxicity: 0.131
*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
ENC000437 0.968 D00AOJ 0.626
ENC000576 0.940 D00STJ 0.405
ENC000443 0.936 D07ILQ 0.387
ENC000438 0.913 D00FGR 0.385
ENC000436 0.904 D0Z1QC 0.347
ENC000435 0.872 D0Z5SM 0.345
ENC001705 0.841 D01NTX 0.343
ENC000401 0.840 D05ZPL 0.309
ENC000434 0.809 D0T9TJ 0.306
ENC000541 0.797 D0O1PH 0.301
*Note: the compound similarity was calculated by RDKIT.