Natural Product: ENC000373

NPs Basic Information

Download MOL File
Name
Hexadecamethylheptasiloxane
Molecular Formula C16H48O6Si7
IUPAC Name*
bis[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy]-dimethylsilane
SMILES
C[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)C
InChI
InChI=1S/C16H48O6Si7/c1-23(2,3)17-25(7,8)19-27(11,12)21-29(15,16)22-28(13,14)20-26(9,10)18-24(4,5)6/h1-16H3
InChIKey
NFVSFLUJRHRSJG-UHFFFAOYSA-N
Synonyms
541-01-5; HEXADECAMETHYLHEPTASILOXANE; Hexadecamethyl heptasiloxane; Heptasiloxane, hexadecamethyl-; 1,1,1,3,3,5,5,7,7,9,9,11,11,13,13,13-Hexadecamethylheptasiloxane; bis[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy]-dimethylsilane; EINECS 208-763-3; Hepta(dimethylsiloxane); SCHEMBL247054; DTXSID8060242; HSDB 8420; CHEBI:132295; MFCD05663924; AKOS030227995; Heptasiloxane, 1,1,1,3,3,5,5,7,7,9,9,11,11,13,13,13-hexadecamethyl-; ZINC195751358; DS-19609; CS-0186278; I10427; A870545; Hexadecamethyl heptasiloxane** CUSTOM SYNTHESIS PLEASE ASK **; 1,1,1,3,3,5,5,7,7,9,9,11,11,13,13,13-Hexadecamethylheptasiloxane #
CAS 541-01-5
PubChem CID 10912
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: 533.1 ALogp: 6.3
HBD: 0 HBA: 6
Rotatable Bonds: 12 Lipinski's rule of five: Rejected
Polar Surface Area: 55.4 Aromatic Rings: 0
Heavy Atoms: 29 QED Weighted: 0.276

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.076 MDCK Permeability: 0.00013466
Pgp-inhibitor: 0.024 Pgp-substrate: 0.917
Human Intestinal Absorption (HIA): 0.997 20% Bioavailability (F20%): 0.05
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 116.02%
Volume Distribution (VD): 4.616 Fu: 44.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.348 CYP1A2-substrate: 0.977
CYP2C19-inhibitor: 0.787 CYP2C19-substrate: 0.971
CYP2C9-inhibitor: 0.857 CYP2C9-substrate: 0.952
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.922
CYP3A4-inhibitor: 0.4 CYP3A4-substrate: 0.089

ADMET: Excretion

Clearance (CL): 2.458 Half-life (T1/2): 0.153

ADMET: Toxicity

hERG Blockers: 0.47 Human Hepatotoxicity (H-HT): 0.002
Drug-inuced Liver Injury (DILI): 0.005 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.397
Skin Sensitization: 0.922 Carcinogencity: 0.017
Eye Corrosion: 1 Eye Irritation: 0.997
Respiratory Toxicity: 0.031
*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
ENC001783 0.644 D06IGU 0.099
ENC001784 0.586 D0H2DQ 0.096
ENC001271 0.563 D0Z1ZM 0.095
ENC000530 0.506 D06ZUP 0.092
ENC001785 0.471 D03HJK 0.089
ENC003080 0.307 D02YIZ 0.085
ENC001404 0.277 D04JMQ 0.084
ENC001122 0.263 D06EEL 0.082
ENC003081 0.260 D0Y7TO 0.078
ENC001182 0.259 D0L2UN 0.077
*Note: the compound similarity was calculated by RDKIT.