Natural Product: ENC001785

NPs Basic Information

Download MOL File
Name
1,1,3,3,5,5,7,7,9,9,11,11-Dodecamethylhexasiloxane
Molecular Formula C12H36O5Si6
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
InChI
InChI=1S/C12H36O5Si6/c1-18(2)13-20(5,6)15-22(9,10)17-23(11,12)16-21(7,8)14-19(3)4/h1-12H3
InChIKey
MEJKNMVFSMYBHE-UHFFFAOYSA-N
Synonyms
1,1,3,3,5,5,7,7,9,9,11,11-Dodecamethylhexasiloxane; 995-82-4; Hexasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11-dodecamethyl-; 2,4,4,6,6,8,8,10,10,12-decamethyl-3,5,7,9,11-pentaoxa-2,4,6,8,10,12-hexasilatridecane; SCHEMBL3695635; DTXSID80880645; AMY42192; MFCD00513634; AKOS037646545; AS-69467; D4570; 1,1,3,3,5,5,7,7,9,9,11,11-Dodecamethylhexasiloxane #
CAS 995-82-4
PubChem CID 6329090
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: 428.92 ALogp: 4.4
HBD: 0 HBA: 5
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 46.2 Aromatic Rings: 0
Heavy Atoms: 23 QED Weighted: 0.463

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.639 MDCK Permeability: 0.00005000
Pgp-inhibitor: 0.15 Pgp-substrate: 0.313
Human Intestinal Absorption (HIA): 0.978 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 106.98%
Volume Distribution (VD): 3.049 Fu: 13.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.292 CYP1A2-substrate: 0.97
CYP2C19-inhibitor: 0.843 CYP2C19-substrate: 0.965
CYP2C9-inhibitor: 0.803 CYP2C9-substrate: 0.952
CYP2D6-inhibitor: 0.066 CYP2D6-substrate: 0.929
CYP3A4-inhibitor: 0.395 CYP3A4-substrate: 0.11

ADMET: Excretion

Clearance (CL): 2.496 Half-life (T1/2): 0.442

ADMET: Toxicity

hERG Blockers: 0.394 Human Hepatotoxicity (H-HT): 0.007
Drug-inuced Liver Injury (DILI): 0.018 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.172
Skin Sensitization: 0.658 Carcinogencity: 0.028
Eye Corrosion: 1 Eye Irritation: 0.997
Respiratory Toxicity: 0.046
*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 0.851 D0Z1ZM 0.090
ENC001783 0.740 D0H2DQ 0.090
ENC000373 0.471 D06IGU 0.089
ENC000530 0.403 D06ZUP 0.087
ENC003080 0.341 D0L2UN 0.086
ENC001271 0.308 D02YIZ 0.086
ENC001404 0.277 D04JMQ 0.085
ENC001122 0.261 D07DIM 0.084
ENC003081 0.258 D03HJK 0.084
ENC001182 0.258 D06EEL 0.083
*Note: the compound similarity was calculated by RDKIT.