Natural Product: ENC000455

NPs Basic Information

Download MOL File
Name
1-Undecene
Molecular Formula C11H22
IUPAC Name*
undec-1-ene
SMILES
CCCCCCCCCC=C
InChI
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3
InChIKey
DCTOHCCUXLBQMS-UHFFFAOYSA-N
Synonyms
1-UNDECENE; 821-95-4; Undec-1-ene; n-1-Undecene; Undecene; 1-Hendecene; alpha-Undecene; alpha-Undecylene; alpha-Nonylethylene; Hendecene; Undecene-1; .alpha.-Undecene; A-Undecene; MFCD00008956; NSC-73983; 1446756A8F; CCRIS 5720; HSDB 1090; EINECS 212-483-7; NSC 73983; UNII-1446756A8F; 1-Undecene, 97%; .ALPHA.-UNDECYLENE; 1-UNDECENE [HSDB]; .ALPHA.-NONYLETHYLENE; DTXSID5061168; CHEBI:77444; NSC73983; ZINC1699445; EINECS 271-214-1; LMFA11000332; STL453737; AKOS009156849; LS-14020; DB-056580; FT-0608327; U0025; U0052; D92764; EC 271-214-1; Q14745306
CAS 821-95-4
PubChem CID 13190
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Unsaturated aliphatic hyd
          • Direct Parent: Unsaturated aliphatic hyd

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: 154.29 ALogp: 6.2
HBD: 0 HBA: 0
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.346

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.49 MDCK Permeability: 0.00001590
Pgp-inhibitor: 0.015 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.284
30% Bioavailability (F30%): 0.613

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.98 Plasma Protein Binding (PPB): 96.88%
Volume Distribution (VD): 1.367 Fu: 3.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.936 CYP1A2-substrate: 0.411
CYP2C19-inhibitor: 0.62 CYP2C19-substrate: 0.339
CYP2C9-inhibitor: 0.377 CYP2C9-substrate: 0.91
CYP2D6-inhibitor: 0.118 CYP2D6-substrate: 0.595
CYP3A4-inhibitor: 0.475 CYP3A4-substrate: 0.118

ADMET: Excretion

Clearance (CL): 5.219 Half-life (T1/2): 0.224

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.013
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.949 Carcinogencity: 0.107
Eye Corrosion: 0.993 Eye Irritation: 0.985
Respiratory Toxicity: 0.361
*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
ENC000273 0.912 D0Z5BC 0.634
ENC000460 0.903 D05ATI 0.418
ENC000510 0.838 D0Z5SM 0.371
ENC000475 0.775 D0O1PH 0.366
ENC000267 0.722 D0Y8DP 0.358
ENC000573 0.721 D03ZJE 0.343
ENC000425 0.674 D0O1TC 0.343
ENC000275 0.667 D07ILQ 0.338
ENC000493 0.639 D0XN8C 0.324
ENC000542 0.639 D05QNO 0.317
*Note: the compound similarity was calculated by RDKIT.