Natural Product: ENC003788

NPs Basic Information

Download MOL File
Name
(4S,7Z,9R,10S,13Z,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
Molecular Formula C16H22O8
IUPAC Name*
(4S,7Z,9R,10S,13Z,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILES
C[C@H]1CC(=O)O[C@H]([C@@H](/C=C\C(=O)O[C@H]([C@@H](/C=C\C(=O)O1)O)C)O)C
InChI
InChI=1S/C16H22O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4-,7-5-/t9-,10-,11-,12+,13+/m0/s1
InChIKey
MJMMUATWVTYSFD-MGQLGLDKSA-N
Synonyms
Macrosphelide A; 172923-77-2
CAS NA
PubChem CID 139588335
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

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: 342.34 ALogp: 0.3
HBD: 2 HBA: 8
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 119.0 Aromatic Rings: 1
Heavy Atoms: 24 QED Weighted: 0.48

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.493 MDCK Permeability: 0.00006450
Pgp-inhibitor: 0.994 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.801 Plasma Protein Binding (PPB): 49.18%
Volume Distribution (VD): 0.302 Fu: 50.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.004 CYP1A2-substrate: 0.047
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.112
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.103
CYP3A4-inhibitor: 0.034 CYP3A4-substrate: 0.219

ADMET: Excretion

Clearance (CL): 9.125 Half-life (T1/2): 0.935

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.072
Drug-inuced Liver Injury (DILI): 0.833 AMES Toxicity: 0.72
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.43
Skin Sensitization: 0.77 Carcinogencity: 0.741
Eye Corrosion: 0.998 Eye Irritation: 0.487
Respiratory Toxicity: 0.02
*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
ENC005849 1.000 D06WTZ 0.241
ENC002121 0.726 D0H0ND 0.237
ENC005850 0.707 D03KXY 0.225
ENC001946 0.512 D02FEM 0.220
ENC003456 0.459 D0WE3O 0.216
ENC001867 0.393 D0K7LU 0.215
ENC003403 0.393 D02PCR 0.214
ENC001860 0.364 D03DIG 0.210
ENC001433 0.360 D00OAY 0.205
ENC004602 0.348 D0J7OG 0.204
*Note: the compound similarity was calculated by RDKIT.