Natural Product: ENC001783

NPs Basic Information

Download MOL File
Name
1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-Hexadecamethyloctasiloxane
Molecular Formula C16H48O7Si8
IUPAC Name*
NA
SMILES
C[Si](C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)C
InChI
InChI=1S/C16H48O7Si8/c1-24(2)17-26(5,6)19-28(9,10)21-30(13,14)23-31(15,16)22-29(11,12)20-27(7,8)18-25(3)4/h1-16H3
InChIKey
JETFAOWLNCGULZ-UHFFFAOYSA-N
Synonyms
1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-Hexadecamethyloctasiloxane; 19095-24-0; Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl-; SCHEMBL9004501; 1H,15H-Hexadecamethyloctasiloxane; DTXSID301017172; AMY42191; MFCD28901346; AS-49444; CS-0199015; A880393; 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl octasiloxane; 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-Hexadecamethyloctasiloxane #; OCTASILOXANE,1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-HEXADECAMETHYL-; 2,4,4,6,6,8,8,10,10,12,12,14,14,16-tetradecamethyl-3,5,7,9,11,13,15-heptaoxa-2,4,6,8,10,12,14,16-octasilaheptadecane
CAS 19095-24-0
PubChem CID 6329087
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organometallic compounds
      • Class: Organometalloid compounds
        • Subclass: Organosilicon compounds
          • Direct Parent: Siloxanes

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: 577.2 ALogp: 5.8
HBD: 0 HBA: 7
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 64.6 Aromatic Rings: 0
Heavy Atoms: 31 QED Weighted: 0.238

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.967 MDCK Permeability: 0.00007440
Pgp-inhibitor: 0.047 Pgp-substrate: 0.956
Human Intestinal Absorption (HIA): 0.996 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 116.63%
Volume Distribution (VD): 3.856 Fu: 26.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.203 CYP1A2-substrate: 0.97
CYP2C19-inhibitor: 0.856 CYP2C19-substrate: 0.974
CYP2C9-inhibitor: 0.884 CYP2C9-substrate: 0.972
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.942
CYP3A4-inhibitor: 0.574 CYP3A4-substrate: 0.08

ADMET: Excretion

Clearance (CL): 2.534 Half-life (T1/2): 0.231

ADMET: Toxicity

hERG Blockers: 0.486 Human Hepatotoxicity (H-HT): 0.002
Drug-inuced Liver Injury (DILI): 0.012 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.255
Skin Sensitization: 0.853 Carcinogencity: 0.017
Eye Corrosion: 1 Eye Irritation: 0.998
Respiratory Toxicity: 0.022
*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
ENC001784 0.870 D06IGU 0.096
ENC001785 0.740 D0Z1ZM 0.092
ENC000373 0.644 D0H2DQ 0.092
ENC001271 0.418 D06ZUP 0.089
ENC000530 0.407 D03HJK 0.087
ENC003080 0.290 D06EEL 0.085
ENC003081 0.245 D02YIZ 0.082
ENC001404 0.235 D04JMQ 0.082
ENC001122 0.224 D0Y7TO 0.080
ENC001182 0.224 D0E4SI 0.075
*Note: the compound similarity was calculated by RDKIT.