Natural Product: ENC000443

NPs Basic Information

Download MOL File
Name
Triacontane
Molecular Formula C30H62
IUPAC Name*
triacontane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKey
JXTPJDDICSTXJX-UHFFFAOYSA-N
Synonyms
TRIACONTANE; n-Triacontane; 638-68-6; CHEBI:31006; NSC-158661; 47A73V7096; Triacontane, analytical standard; UNII-47A73V7096; EINECS 211-349-5; MFCD00009410; Triacontane, 98%; NSC 158661; CHEMBL1482375; DTXSID0060935; HSDB 8360; CH3-[CH2]28-CH3; ZINC6920422; C30H62; LMFA11000588; NSC158661; STL564700; AKOS024257521; n-Triacontane 100 microg/mL in Hexane; NCGC00165977-01; AS-48050; DB-054569; CS-0204888; FT-0632719; T0594; F17598; Q151058; A387C655-6236-4AC5-80E3-45EDC0B765D1
CAS 638-68-6
PubChem CID 12535
ChEMBL ID CHEMBL1482375
*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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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

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NPs Physi-Chem Properties

Molecular Weight: 422.8 ALogp: 15.8
HBD: 0 HBA: 0
Rotatable Bonds: 27 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 30 QED Weighted: 0.092

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.433 MDCK Permeability: 0.00000230
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.054
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 101.84%
Volume Distribution (VD): 5.551 Fu: 0.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.028 CYP1A2-substrate: 0.119
CYP2C19-inhibitor: 0.098 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.979
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.012
CYP3A4-inhibitor: 0.119 CYP3A4-substrate: 0.01

ADMET: Excretion

Clearance (CL): 4.233 Half-life (T1/2): 0.005

ADMET: Toxicity

hERG Blockers: 0.508 Human Hepatotoxicity (H-HT): 0.003
Drug-inuced Liver Injury (DILI): 0.485 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.051
Skin Sensitization: 0.981 Carcinogencity: 0.013
Eye Corrosion: 0.997 Eye Irritation: 0.923
Respiratory Toxicity: 0.161
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.