Natural Product: ENC000573

NPs Basic Information

Download MOL File
Name
1-Pentadecene
Molecular Formula C15H30
IUPAC Name*
pentadec-1-ene
SMILES
CCCCCCCCCCCCCC=C
InChI
InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3
InChIKey
PJLHTVIBELQURV-UHFFFAOYSA-N
Synonyms
1-PENTADECENE; 13360-61-7; Pentadec-1-ene; Pentadecene; PENTADECENE,1-; KH577LIA74; NSC-77125; 27251-68-9; CCRIS 5721; EINECS 236-414-5; NSC 77125; UNII-KH577LIA74; MFCD00008987; 1-Pentadecene, 98%; UNII-2M9QW46A8B; 2M9QW46A8B; DTXSID1065421; CHEBI:77506; NSC77125; ZINC1708386; EINECS 248-364-1; LMFA11000327; AKOS015912787; AS-56500; DB-042190; CS-0186359; FT-0608197; P0627; S0345; D83561; J-006413; Q3374882; 7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE,1,4-DIHYDRO-
CAS 13360-61-7
PubChem CID 25913
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: 210.4 ALogp: 8.4
HBD: 0 HBA: 0
Rotatable Bonds: 12 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.275

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.695 MDCK Permeability: 0.00001270
Pgp-inhibitor: 0.011 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.249
30% Bioavailability (F30%): 0.787

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.514 Plasma Protein Binding (PPB): 99.61%
Volume Distribution (VD): 2.364 Fu: 1.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.584 CYP1A2-substrate: 0.204
CYP2C19-inhibitor: 0.5 CYP2C19-substrate: 0.09
CYP2C9-inhibitor: 0.19 CYP2C9-substrate: 0.933
CYP2D6-inhibitor: 0.267 CYP2D6-substrate: 0.34
CYP3A4-inhibitor: 0.523 CYP3A4-substrate: 0.074

ADMET: Excretion

Clearance (CL): 4.462 Half-life (T1/2): 0.097

ADMET: Toxicity

hERG Blockers: 0.104 Human Hepatotoxicity (H-HT): 0.01
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.031 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.961 Carcinogencity: 0.071
Eye Corrosion: 0.994 Eye Irritation: 0.969
Respiratory Toxicity: 0.336
*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
ENC000425 0.935 D0Z5SM 0.565
ENC000475 0.930 D05ATI 0.552
ENC000557 0.878 D07ILQ 0.515
ENC000510 0.860 D0O1PH 0.493
ENC000283 0.827 D0Z5BC 0.491
ENC000607 0.792 D00AOJ 0.467
ENC000273 0.791 D00FGR 0.422
ENC000589 0.782 D05QNO 0.379
ENC000422 0.729 D0P1RL 0.373
ENC001240 0.729 D0O1TC 0.359
*Note: the compound similarity was calculated by RDKIT.