Natural Product: ENC001010

NPs Basic Information

Download MOL File
Name
[2,3,4,5-Tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate
Molecular Formula C20H32O10S2
IUPAC Name*
[2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate
SMILES
CCSC(C(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)SCC
InChI
InChI=1S/C20H32O10S2/c1-8-31-20(32-9-2)19(30-15(7)25)18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)10-26-11(3)21/h16-20H,8-10H2,1-7H3
InChIKey
NFCGRENOZDIGBW-UHFFFAOYSA-N
Synonyms
4984-72-9; [2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate; D-Galactose, pentaacetate; D-Galactose, diethyl mercaptal, pentaacetate; Galactose, pentaacetate, D-; DTXSID90280172; NSC15734; NSC46399; NSC-15734; NSC-46399; Galactose, diethyl mercaptal, pentaacetate, D-
CAS 6935-10-0
PubChem CID 225891
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Pentacarboxylic acids and
          • Direct Parent: Pentacarboxylic acids and

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: 496.6 ALogp: 2.1
HBD: 0 HBA: 12
Rotatable Bonds: 19 Lipinski's rule of five: Accepted
Polar Surface Area: 182.0 Aromatic Rings: 0
Heavy Atoms: 32 QED Weighted: 0.199

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.123 MDCK Permeability: 0.00006190
Pgp-inhibitor: 0.95 Pgp-substrate: 0.036
Human Intestinal Absorption (HIA): 0.997 20% Bioavailability (F20%): 0.04
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.241 Plasma Protein Binding (PPB): 42.55%
Volume Distribution (VD): 1.269 Fu: 50.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.066 CYP1A2-substrate: 0.015
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0 CYP2C9-substrate: 0.018
CYP2D6-inhibitor: 0.99 CYP2D6-substrate: 0.082
CYP3A4-inhibitor: 0.07 CYP3A4-substrate: 0.19

ADMET: Excretion

Clearance (CL): 2.515 Half-life (T1/2): 0.852

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.955
Drug-inuced Liver Injury (DILI): 0.984 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.072 Maximum Recommended Daily Dose: 0.008
Skin Sensitization: 0.238 Carcinogencity: 0.046
Eye Corrosion: 0.007 Eye Irritation: 0.099
Respiratory Toxicity: 0.005
*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
ENC001014 0.286 D0Q6DX 0.323
ENC005669 0.240 D0L2UN 0.297
ENC001223 0.223 D0OL7F 0.203
ENC005933 0.213 D09SIK 0.203
ENC000144 0.212 D0K2TB 0.203
ENC001266 0.212 D0K3LW 0.196
ENC003073 0.212 D0R3FP 0.190
ENC001032 0.209 D0X4FM 0.178
ENC005876 0.208 D0VT8P 0.175
ENC005592 0.207 D00MLW 0.167
*Note: the compound similarity was calculated by RDKIT.