Natural Product: ENC001784

NPs Basic Information

Download MOL File
Name
1,1,3,3,5,5,7,7,9,9,11,11,13,13-Tetradecamethylheptasiloxane
Molecular Formula C14H42O6Si7
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
InChI
InChI=1S/C14H42O6Si7/c1-21(2)15-23(5,6)17-25(9,10)19-27(13,14)20-26(11,12)18-24(7,8)16-22(3)4/h1-14H3
InChIKey
JJIDUNHDYJESJA-UHFFFAOYSA-N
Synonyms
19095-23-9; 1,1,3,3,5,5,7,7,9,9,11,11,13,13-Tetradecamethylheptasiloxane; Heptasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13-tetradecamethyl-; AC1LB8OT; SCHEMBL9004474; DTXSID70339091; MFCD30721597; T3548; 1,1,3,3,5,5,7,7,9,9,11,11,13,13-tetradecamethyl-h eptasiloxane; 1,1,3,3,5,5,7,7,9,9,11,11,13,13-Tetradecamethylheptasiloxane #; 2,4,4,6,6,8,8,10,10,12,12,14-dodecamethyl-3,5,7,9,11,13-hexaoxa-2,4,6,8,10,12,14-heptasilapentadecane
CAS 19095-23-9
PubChem CID 6329088
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: 503.07 ALogp: 5.1
HBD: 0 HBA: 6
Rotatable Bonds: 12 Lipinski's rule of five: Rejected
Polar Surface Area: 55.4 Aromatic Rings: 0
Heavy Atoms: 27 QED Weighted: 0.332

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.824 MDCK Permeability: 0.00006060
Pgp-inhibitor: 0.096 Pgp-substrate: 0.757
Human Intestinal Absorption (HIA): 0.991 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 111.82%
Volume Distribution (VD): 3.45 Fu: 18.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.234 CYP1A2-substrate: 0.971
CYP2C19-inhibitor: 0.853 CYP2C19-substrate: 0.97
CYP2C9-inhibitor: 0.863 CYP2C9-substrate: 0.963
CYP2D6-inhibitor: 0.026 CYP2D6-substrate: 0.936
CYP3A4-inhibitor: 0.515 CYP3A4-substrate: 0.094

ADMET: Excretion

Clearance (CL): 2.544 Half-life (T1/2): 0.322

ADMET: Toxicity

hERG Blockers: 0.453 Human Hepatotoxicity (H-HT): 0.004
Drug-inuced Liver Injury (DILI): 0.014 AMES Toxicity: 0.028
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.215
Skin Sensitization: 0.771 Carcinogencity: 0.022
Eye Corrosion: 1 Eye Irritation: 0.998
Respiratory Toxicity: 0.032
*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 0.870 D06IGU 0.101
ENC001785 0.851 D0H2DQ 0.099
ENC000373 0.586 D0Z1ZM 0.097
ENC000530 0.422 D06ZUP 0.094
ENC001271 0.364 D03HJK 0.091
ENC003080 0.320 D02YIZ 0.087
ENC001404 0.261 D04JMQ 0.086
ENC003081 0.257 D06EEL 0.084
ENC001122 0.247 D0L2UN 0.080
ENC001182 0.245 D07DIM 0.079
*Note: the compound similarity was calculated by RDKIT.