Natural Product: ENC003765

NPs Basic Information

Download MOL File
Name
(5S,8S,9R)-8-benzoyl-2-[(1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
Molecular Formula C22H25NO8
IUPAC Name*
(5S,8S,9R)-8-benzoyl-2-[(1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILES
CCC=C[C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O
InChI
InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/t14-,15-,19+,21+,22+/m0/s1
InChIKey
SLYDIPAXCVVRNY-BVCQXIBHSA-N
Synonyms
NA
CAS NA
PubChem CID 139587871
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: 431.4 ALogp: 0.5
HBD: 4 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 142.0 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.276

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.259 MDCK Permeability: 0.00002280
Pgp-inhibitor: 0.668 Pgp-substrate: 0.027
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.052
30% Bioavailability (F30%): 0.919

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.697 Plasma Protein Binding (PPB): 81.18%
Volume Distribution (VD): 0.794 Fu: 10.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.017 CYP1A2-substrate: 0.698
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.779
CYP2C9-inhibitor: 0.026 CYP2C9-substrate: 0.029
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.097
CYP3A4-inhibitor: 0.031 CYP3A4-substrate: 0.658

ADMET: Excretion

Clearance (CL): 5.929 Half-life (T1/2): 0.132

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.135
Drug-inuced Liver Injury (DILI): 0.968 AMES Toxicity: 0.145
Rat Oral Acute Toxicity: 0.226 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.557 Carcinogencity: 0.135
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.135
*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
ENC002724 1.000 D08UMH 0.279
ENC003742 1.000 D0Y7RW 0.272
ENC002116 0.670 D07RGW 0.267
ENC002999 0.590 D0B7OD 0.263
ENC003736 0.477 D0E3WQ 0.256
ENC002521 0.323 D0U5RT 0.252
ENC000888 0.297 D0Z9NZ 0.252
ENC001726 0.296 D0E9WO 0.252
ENC003270 0.287 D0WV4M 0.250
ENC003889 0.285 D0QQ6Q 0.248
*Note: the compound similarity was calculated by RDKIT.