Natural Product: ENC000354

NPs Basic Information

Download MOL File
Name
Neophytadiene
Molecular Formula C20H38
IUPAC Name*
7,11,15-trimethyl-3-methylidenehexadec-1-ene
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
InChI
InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3
InChIKey
NIDGCIPAMWNKOA-UHFFFAOYSA-N
Synonyms
NEOPHYTADIENE; 504-96-1; 7,11,15-trimethyl-3-methylidenehexadec-1-ene; 2-(4,8,12-Trimethyltridecyl)buta-1,3-diene; 1-Hexadecene, 7,11,15-trimethyl-3-methylene-; 3-Methylene-7,11,15-trimethylhexadec-1-ene; HL3QFB56FB; 1,3-Butadiene, 2-(4,8,12-trimethyltridecyl)-; 3-METHYLENE-7,11,15-TRIMETHYL-1-HEXADECENE; HSDB 4321; Neophytadiene (80%); UNII-HL3QFB56FB; 7,11,15-Trimethyl-3-methylene-1-hexadecene; 2-(4,8,12-Trimethyltridecyl)-1,3-butadiene; Neophytadiene (80per cent); 7,11,15-trimethyl-3-methylidene-hexadec-1-ene; DTXSID40964657; CHEBI:145817; EX-A2765; HY-N8534; AKOS030254489; CS-0145915; FT-0672681; 7,11,15-Trimethyl-3-methylenehexadec-1-ene; Q67880018; 2-(4,8,12-TRIMETHYLTRIDECYL)BUTA-1,3-DIENE [HSDB]
CAS 504-96-1
PubChem CID 10446
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 278.5 ALogp: 9.6
HBD: 0 HBA: 0
Rotatable Bonds: 13 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.314

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.628 MDCK Permeability: 0.00000544
Pgp-inhibitor: 0.154 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.359

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.513 Plasma Protein Binding (PPB): 98.55%
Volume Distribution (VD): 3.743 Fu: 1.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.442 CYP1A2-substrate: 0.2
CYP2C19-inhibitor: 0.352 CYP2C19-substrate: 0.557
CYP2C9-inhibitor: 0.498 CYP2C9-substrate: 0.934
CYP2D6-inhibitor: 0.058 CYP2D6-substrate: 0.072
CYP3A4-inhibitor: 0.349 CYP3A4-substrate: 0.186

ADMET: Excretion

Clearance (CL): 5.58 Half-life (T1/2): 0.043

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.055
Drug-inuced Liver Injury (DILI): 0.856 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.08
Skin Sensitization: 0.965 Carcinogencity: 0.082
Eye Corrosion: 0.977 Eye Irritation: 0.938
Respiratory Toxicity: 0.904
*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
ENC000766 0.695 D00FSV 0.450
ENC001722 0.682 D0ZI4H 0.220
ENC000538 0.661 D0Z5BC 0.216
ENC000902 0.644 D03LGY 0.216
ENC000537 0.644 D0D9NY 0.206
ENC001286 0.615 D0T9TJ 0.197
ENC000441 0.612 D0N3NO 0.196
ENC001818 0.608 D0G2KD 0.196
ENC001412 0.608 D0X4FM 0.194
ENC000536 0.593 D0K5WS 0.189
*Note: the compound similarity was calculated by RDKIT.